Note Type	Comments	Provided By
Mp [°C]	126 - 131	Acros Organics
UniProt Database Links	3BHS1_HUMAN; 3BHS3_MESAU; 3BHS4_MOUSE; 3BHS5_MOUSE; 3BHS5_RAT; 3BHS6_MOUSE; 3BHS_MYCTU; 3O1D1_MYCTU; 5BPOR_DIGLA; 5HT1A_HUMAN; ADRB2_BOVIN; AK1C1_HUMAN; AK1C1_MACFA; AK1C1_MACFU; AK1C3_HUMAN; AK1CN_HORSE; AK1D1_HUMAN; AK1D1_MOUSE; AK1D1_RABIT; AK1D1_RAT	ChEBI
ALOGPS_SOLUBILITY	5.46e-03 g/l	DrugBank-approved
Purity	98%	APIChem
Patent Database Links	EP0816360; EP0820995; EP0885893; EP0947507; EP1132388; EP1344776; EP1438962; EP1498411; EP1498478; EP1527772; EP1535618; EP1541168; EP1550447; EP1568381; EP1591441; EP1611879; EP1616565; EP1621199; EP1634584; EP1637167; EP1652535; EP1661557; EP1669075; EP	ChEBI
Target	Estrogen/progestogen Receptor	Selleck Chemicals
H phrase	H351: Suspected of causing cancer	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101771	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
P phrase	P281: Use personal protective equipment as required	Acros Organics
R phrase	R40: Limited evidence of a carcinogenic effect.	Acros Organics
Reactome Database Links	REACT_10021; REACT_10032; REACT_10116; REACT_163706; REACT_163968	ChEBI
S phrase	S36/37: Wear suitable protective clothing and gloves.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101771	NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID	US4879379	IBM Patent Data
PUBCHEM_PATENT_ID	WO1997027211A1	IBM Patent Data
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	37	0.45	Binding ≤ 10μM
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
FABPL-1-E	Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic	Eukaryotes	27	0.46	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	31	0.46	Binding ≤ 10μM
MCR-1-E	Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.48	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.34	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.34	Binding ≤ 10μM
SGMR1-2-E	Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	260	0.40	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	37	0.45	Functional ≤ 10μM
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	10000	0.30	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.30	Functional ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2770	0.34	Functional ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	30	0.46	Functional ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.52	Functional ≤ 10μM
CP2C9-2-E	Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5500	0.32	ADME/T ≤ 10μM
ERG2-1-F	C-8 Sterol Isomerase (cluster #1 Of 2), Fungal	Fungi	4430	0.33	Binding ≤ 10μM
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	6310	0.32	Functional ≤ 10μM
Z80712-1-O	T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other	Other	1	0.55	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_MOUSE	P19091	Androgen Receptor, Mouse	37	0.45	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	35	0.45	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	3.9	0.51	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	3.9	0.51	Binding ≤ 1μM
FABPL_RAT	P02692	Fatty Acid-binding Protein, Liver, Rat	27	0.46	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	30.5	0.46	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	14	0.48	Binding ≤ 1μM
PRGR_RABIT	P06186	Progesterone Receptor, Rabit	6	0.50	Binding ≤ 1μM
PRGR_CHICK	P07812	Progesterone Receptor, Chick	3.4	0.52	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	0.1	0.61	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	260	0.40	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	660	0.38	Binding ≤ 1μM
ANDR_MOUSE	P19091	Androgen Receptor, Mouse	37	0.45	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	35	0.45	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	4430	0.33	Binding ≤ 10μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	3.9	0.51	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	3.9	0.51	Binding ≤ 10μM
FABPL_RAT	P02692	Fatty Acid-binding Protein, Liver, Rat	27	0.46	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	30.5	0.46	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	14	0.48	Binding ≤ 10μM
PRGR_CHICK	P07812	Progesterone Receptor, Chick	3.4	0.52	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	0.1	0.61	Binding ≤ 10μM
PRGR_RABIT	P06186	Progesterone Receptor, Rabit	6	0.50	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	260	0.40	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	660	0.38	Binding ≤ 10μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	1600	0.35	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	1600	0.35	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	37	0.45	Functional ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	10000	0.30	Functional ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	10000	0.30	Functional ≤ 10μM
GPBAR_HUMAN	Q8TDU6	G-protein Coupled Bile Acid Receptor 1, Human	2770	0.34	Functional ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	14	0.48	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	6309.57344	0.32	Functional ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	0.5	0.57	Functional ≤ 10μM
Z80712	Z80712	T47D (Breast Carcinoma Cells)	0.9	0.55	Functional ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	5500	0.32	ADME/T ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Androgen biosynthesis	Drosophila melanogaster Bos taurus Danio rerio Taeniopygia guttata Canis familiaris Rattus norvegicus Caenorhabditis elegans Homo sapiens Gallus gallus Mus musculus Sus scrofa Xenopus tropicalis
Endogenous sterols	Mus musculus Drosophila melanogaster Rattus norvegicus Caenorhabditis elegans Gallus gallus Xenopus tropicalis Taeniopygia guttata Danio rerio Sus scrofa Canis familiaris Homo sapiens Bos taurus
Mineralocorticoid biosynthesis	Caenorhabditis elegans Danio rerio Arabidopsis thaliana Dictyostelium discoideum Sus scrofa Canis familiaris Rattus norvegicus Xenopus tropicalis Taeniopygia guttata Mus musculus Oryza sativa Drosophila melanogaster Homo sapiens Bos taurus Gallus gallus
Sperm Motility And Taxes	Canis familiaris Bos taurus Sus scrofa Homo sapiens Mus musculus Rattus norvegicus

Reactome Annotations from Targets (via Uniprot)

Description	Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression	Homo sapiens (GCR_HUMAN)
Class A/1 (Rhodopsin-like receptors)	Homo sapiens (GPBAR_HUMAN)
CYP2E1 reactions	Homo sapiens (CP2C9_HUMAN)
G alpha (s) signalling events	Homo sapiens (GPBAR_HUMAN)
Nuclear Receptor transcription pathway	Gallus gallus (PRGR_CHICK) Homo sapiens (PRGR_HUMAN) Mus musculus (ANDR_MOUSE)
Nuclear signaling by ERBB4	Gallus gallus (PRGR_CHICK) Homo sapiens (PRGR_HUMAN)
PPARA activates gene expression	Rattus norvegicus (FABPL_RAT)
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp	Rattus norvegicus (FABPL_RAT)
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)	Homo sapiens (CP2C9_HUMAN)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)	Homo sapiens (CP2C9_HUMAN)
Xenobiotics	Homo sapiens (CP2C9_HUMAN)

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

Synonyms (272)
Vendors (21)
Annotations (33)
Representations (1)
Notes (17)
Targets (36)
Clustered (20)
Reactome (11)
Rings (0)
Analogs (8)