Note Type	Comments	Provided By
Molecular_Solubility	3.784	Bitter DB
MP	253 - 255	Enamine Building Blocks
MP	253...255	Enamine Building Blocks
Mp [°C]	255 - 261	Acros Organics
ALOGPS_SOLUBILITY	5.05e-02 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	97%	APIChem
Melting_Point	ca 260? dec.	Alfa-Aesar
Melting_Point	ca 260° dec.	Alfa-Aesar
UniProt Database Links	CATE_RAT; CDA7L_HUMAN; CDA7L_MOUSE; CDA7L_RAT; CEA19_HUMAN; CHID1_HUMAN; COT2_BOVIN; COT2_CHICK; COT2_HUMAN; COT2_MOUSE; COT2_RAT; CP2A6_HUMAN; CP3A2_RAT; CP3AB_MOUSE; CP3AI_RAT; CP3AV_MESAU; DCSTP_HUMAN; DDIT4_MOUSE; DDIT4_RAT; DEXI_DANRE; DEXI_HUMAN; DE	ChEBI
Patent Database Links	EP0769300; EP0806140; EP0970694; EP1110552; EP1176140; EP1310488; EP1382339; EP1438962; EP1527772; EP1543839; EP1559778; EP1584682; EP1588702; EP1611877; EP1611879; EP1616569; EP1621219; EP1625854; EP1629833; EP1637126; EP1637156; EP1637164; EP1659172; EP	ChEBI
Therapy	glucocorticoid	SMDC Pharmakon
H phrase	H351: Suspected of causing cancer	Acros Organics
Target	IL Receptor	Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207696704	NIH Clinical Collection via PubChem
Therapy	Nuclear receptor ligands: corticosteroid	SMDC Iconix
P phrase	P281: Use personal protective equipment as required	Acros Organics
R phrase	R40: Limited evidence of a carcinogenic effect.	Acros Organics
S phrase	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: Enamine; SUPPLIER_STRUCTURE_ID: 207696704	NIH Clinical Collection via PubChem
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	1000	0.30	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	22	0.38	Binding ≤ 10μM
MCR-1-E	Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.42	Functional ≤ 10μM
Z50594-7-O	Mus Musculus (cluster #7 Of 9), Other	Other	5	0.42	Functional ≤ 10μM
Z50597-11-O	Rattus Norvegicus (cluster #11 Of 12), Other	Other	20	0.38	Functional ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other	Other	48	0.37	Functional ≤ 10μM
Z80301-2-O	N9 (cluster #2 Of 2), Other	Other	74	0.36	Functional ≤ 10μM
Z80418-3-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other	Other	860	0.30	Functional ≤ 10μM
Z80548-4-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other	Other	7	0.41	Functional ≤ 10μM
Z80954-3-O	HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other	Other	2	0.43	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	17	0.39	Functional ≤ 10μM
Z81338-2-O	T-cells (cluster #2 Of 3), Other	Other	5	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.30	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.51	0.46	Binding ≤ 1μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	22	0.38	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.30	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.30	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.30	Binding ≤ 10μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	22	0.38	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.51	0.46	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.30	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.30	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.2	0.48	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	17	0.39	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	0.5	0.47	Functional ≤ 10μM
Z80178	Z80178	J774.A1 (Macrophage Cells)	48	0.37	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	0.1	0.50	Functional ≤ 10μM
Z80301	Z80301	N9	74	0.36	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	20	0.38	Functional ≤ 10μM
Z80418	Z80418	RAW264.7 (Monocytic-macrophage Leukemia Cells)	10	0.40	Functional ≤ 10μM
Z81338	Z81338	T-cells	5	0.42	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	50	0.37	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression	Xenopus tropicalis Caenorhabditis elegans Danio rerio Bos taurus Homo sapiens Canis familiaris Sus scrofa Taeniopygia guttata Rattus norvegicus Mus musculus Gallus gallus
Circadian Clock	Mus musculus

Reactome Annotations from Targets (via Uniprot)

Description	Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression	Homo sapiens (GCR_HUMAN)
Nuclear Receptor transcription pathway	Homo sapiens (PRGR_HUMAN)
Nuclear signaling by ERBB4	Homo sapiens (PRGR_HUMAN)

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

Synonyms (268)
Vendors (29)
Annotations (32)
Representations (1)
Notes (21)
Targets (20)
Clustered (14)
Reactome (3)
Rings (0)
Analogs (33)