Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.06	15.81	-35.9	1	2	1	14	372.532	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.06	13.36	-4.97	0	2	0	12	371.524	8	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	1.02e-03 g/l	DrugBank-approved
Mp [°C]	140 - 144	Acros Organics
Therapy	Anti-estrogen; relatively selective protein kinase C inhibitor	SMDC Iconix
Indications	antineoplastic	KeyOrganics Bioactives
Indications	breast cancer	KeyOrganics Bioactives
UniProt Database Links	COM1_HUMAN; CUED2_HUMAN; CUZD1_RAT; ESR1_HUMAN; ESR2_HUMAN; F102A_HUMAN; FOXL2_BOVIN; FOXL2_CAPHI; FOXL2_ELLLU; FOXL2_HUMAN; FOXL2_MOUSE; FOXL2_PIG; FOXL2_RABIT; NLTP_HUMAN; NUMBL_MOUSE; NUMB_MOUSE	ChEBI
Patent Database Links	EP0911321; EP0995748; EP1133996; EP1192945; EP1438962; EP1506775; EP1514877; EP1531181; EP1537858; EP1538164; EP1557085; EP1574499; EP1580188; EP1586323; EP1598081; EP1611879; EP1623712; EP1634607; EP1683523; EP1692936; EP1717247; EP1731142; EP1738752; EP	ChEBI
Patent Database Links	EP1719527; EP1728863; EP1829534; EP1834637; EP1911449; US2005042279; US2007184076; US2007196272	ChEBI
therap	estrogen antagonist, antineoplastic	MicroSource Spectrum
Target	Estrogen/progestogen Receptor	Selleck Chemicals
H phrase	H302: Harmful if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed; H350: May cause cancer	Acros Organics
Warnings	IRRITANT	Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3027; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER	NIH Clinical Collection via PubChem
P phrase	P201: Obtain special instructions before use	Acros Organics
P phrase	P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell	Acros Organics
R phrase	R45: May cause cancer.	Acros Organics
R phrase	R45: May cause cancer.; R22: Harmful if swallowed.	Acros Organics
Reactome Database Links	REACT_13805; REACT_6956	ChEBI
S phrase	S53: Avoid exposure - obtain special instructions before use.	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3027; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem
Hazard	T: Toxic	Acros Organics
PUBCHEM_PATENT_ID	WO2000025767A2	IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	3900	0.27	Binding ≤ 10μM
KCNH2-2-E	HERG (cluster #2 Of 5), Eukaryotic	Eukaryotes	1585	0.29	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.35	Binding ≤ 10μM
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	6750	0.26	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
Q8AWE3-1-E	Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.27	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	35	0.37	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	904	0.30	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	904	0.30	Functional ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.30	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	200	0.33	ADME/T ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	1500	0.29	Binding ≤ 10μM
Z100267-1-O	Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other	Other	12	0.40	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.26	Functional ≤ 10μM
Z80132-2-O	EL4 (Thymoma Cells) (cluster #2 Of 2), Other	Other	535	0.31	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	904	0.30	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.28	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	7200	0.26	Functional ≤ 10μM
Z80296-1-O	MVLN (cluster #1 Of 1), Other	Other	300	0.33	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	1000	0.30	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	420	0.32	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	50	0.37	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	9860	0.25	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	10000	0.25	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	5	0.42	Binding ≤ 1μM
Z100267	Z100267	Anti-estrogen Binding Site (AEBS)	1	0.45	Binding ≤ 1μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	100	0.35	Binding ≤ 1μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	11.9	0.40	Binding ≤ 1μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	100	0.35	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	35	0.37	Binding ≤ 1μM
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	5	0.42	Binding ≤ 10μM
Z100267	Z100267	Anti-estrogen Binding Site (AEBS)	1	0.45	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	1500	0.29	Binding ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	100	0.35	Binding ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	11.9	0.40	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1584.89319	0.29	Binding ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	100	0.35	Binding ≤ 10μM
PDE1A_HUMAN	P54750	Phosphodiesterase 1A, Human	6750	0.26	Binding ≤ 10μM
PDE1B_RAT	Q01066	Phosphodiesterase 1B, Rat	6750	0.26	Binding ≤ 10μM
PDE1B_HUMAN	Q01064	Phosphodiesterase 1B, Human	6750	0.26	Binding ≤ 10μM
PDE1C_HUMAN	Q14123	Phosphodiesterase 1C, Human	6750	0.26	Binding ≤ 10μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	6800	0.26	Binding ≤ 10μM
Q8AWE3_CHICK	Q8AWE3	Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick	3400	0.27	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	35	0.37	Binding ≤ 10μM
Z80132	Z80132	EL4 (Thymoma Cells)	535	0.31	Functional ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	2540	0.28	Functional ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	1660	0.29	Functional ≤ 10μM
Z81068	Z81068	Ishikawa (Uterine Carcinoma Cells)	170	0.34	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	0.11	0.50	Functional ≤ 10μM
Z80227	Z80227	MCF7-ADR (Breast Carcinoma Cells)	2000	0.28	Functional ≤ 10μM
Z80231	Z80231	MCF7S (Breast Carcinoma Cells)	7200	0.26	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	10000	0.25	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	50	0.37	Functional ≤ 10μM
Z80296	Z80296	MVLN	300	0.33	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.25	Functional ≤ 10μM
Z80712	Z80712	T47D (Breast Carcinoma Cells)	1000	0.30	Functional ≤ 10μM
CP2B6_HUMAN	P20813	Cytochrome P450 2B6, Human	900	0.30	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	200	0.33	ADME/T ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	10000	0.25	ADME/T ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
FMO oxidizes nucleophiles	Homo sapiens Caenorhabditis elegans Dictyostelium discoideum Arabidopsis thaliana Oryza sativa Sus scrofa Canis familiaris Schizosaccharomyces pombe Danio rerio Bos taurus Mus musculus Saccharomyces cerevisiae Rattus norvegicus
Glucuronidation	Taeniopygia guttata Sus scrofa Xenopus tropicalis Mus musculus Bos taurus Homo sapiens Danio rerio

Reactome Annotations from Targets (via Uniprot)

Description	Species
Abacavir transmembrane transport	Homo sapiens (MDR1_HUMAN)
ABC-family proteins mediated transport	Homo sapiens (MDR1_HUMAN)
Aflatoxin activation and detoxification	Homo sapiens (CP3A4_HUMAN)
Cam-PDE 1 activation	Homo sapiens (PDE1A_HUMAN) Rattus norvegicus (PDE1B_RAT)
cGMP effects	Homo sapiens (PDE1A_HUMAN) Rattus norvegicus (PDE1B_RAT)
Cholesterol biosynthesis	Homo sapiens (EBP_HUMAN)
CYP2E1 reactions	Homo sapiens (CP2B6_HUMAN)
DARPP-32 events	Sus scrofa (O77823_PIG)
Fatty acids	Homo sapiens (CP2B6_HUMAN)
G alpha (s) signalling events	Rattus norvegicus (PDE1B_RAT) Sus scrofa (O77823_PIG) Homo sapiens (PDE1A_HUMAN)
Nuclear Receptor transcription pathway	Homo sapiens (ESR1_HUMAN)
Nuclear signaling by ERBB4	Homo sapiens (ESR1_HUMAN)
Voltage gated Potassium channels	Homo sapiens (KCNH2_HUMAN)
Xenobiotics	Homo sapiens (CP3A4_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (79)
Vendors (40)
Annotations (35)
Representations (2)
Notes (24)
Targets (35)
Clustered (28)
Reactome (14)
Rings (0)
Analogs (12)