Compound Detail

CHEMBL469227

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Oc1cccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL469227
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYOIQICRHUXCRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

5.59

ALogP

HBA

HBD

40.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181	IC50	7.7	7.4125	20.0	4
17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789	IC50	6.27	6.27	540.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	5.85	5.85	1410.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.79	5.79	1640.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.56	5.56	2770.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.14	5.14	7160.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	5.1	5.1	7960.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.81	4.81	15490.0	1

Parameter	Value	Units	Species
AUC	11701.0	ng.hr.mL-1	Rattus norvegicus
AUC	12669.0	ng.hr.mL-1	Rattus norvegicus
CL	-	-	Rattus norvegicus
Cmax	2753.15	nM	Rattus norvegicus
T1/2	6.0	hr	Rattus norvegicus
t1/2	-	-	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
17-beta-hydroxysteroid dehydrogenase type 1	IC50	=	20.0	nM	7.7	Inhibition of human placental 17beta-HSD1 assessed as conversion of [3H]estrone ...	18630892
17-beta-hydroxysteroid dehydrogenase type 1	IC50	=	20.0	nM	7.7	Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid s...	21189020
17-beta-hydroxysteroid dehydrogenase type 1	IC50	=	20.0	nM	7.7	Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelle...	26322835
17-beta-hydroxysteroid dehydrogenase type 1	IC50	=	281.0	nM	6.55	Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by flu...	21189020
17-beta-hydroxysteroid dehydrogenase type 2	IC50	=	540.0	nM	6.27	Inhibition of human placental 17beta-HSD2 assessed as conversion of [3H]17beta-e...	18630892
17-beta-hydroxysteroid dehydrogenase type 2	IC50	=	540.0	nM	6.27	Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid s...	21189020
Cytochrome P450 2C19	IC50	=	1410.0	nM	5.85	Inhibition of human CYP2C19	21189020
Cytochrome P450 2C9	IC50	=	1640.0	nM	5.79	Inhibition of human CYP2C9	21189020
Cytochrome P450 3A4	IC50	=	2770.0	nM	5.56	Inhibition of human CYP3A4	21189020
Cytochrome P450 1A2	IC50	=	7160.0	nM	5.14	Inhibition of human CYP1A2	21189020
Cytochrome P450 2B6	IC50	=	7960.0	nM	5.1	Inhibition of human CYP2B6	21189020
Cytochrome P450 2D6	IC50	=	15490.0	nM	4.81	Inhibition of human CYP2D6	21189020

PubMed	DOI	Target Context	# Activities
18630892	10.1021/jm800367k	Rattus norvegicus	7
21189020	10.1021/jm1009082	17-beta-hydroxysteroid dehydrogenase type 1	4
18630892	10.1021/jm800367k	17-beta-hydroxysteroid dehydrogenase type 1	3
21189020	10.1021/jm1009082	17-beta-hydroxysteroid dehydrogenase type 2	3
18630892	10.1021/jm800367k	17-beta-hydroxysteroid dehydrogenase type 2	2
26322835	10.1016/j.ejmech.2015.08.030	17-beta-hydroxysteroid dehydrogenase type 1	2
21189020	10.1021/jm1009082	Liver microsomes	2
21189020	10.1021/jm1009082	Cytochrome P450 1A2	1
21189020	10.1021/jm1009082	Caco-2	1
18630892	10.1021/jm800367k	Estrogen receptor	1
21189020	10.1021/jm1009082	Estrogen receptor beta	1
21189020	10.1021/jm1009082	Estrogen receptor	1
18630892	10.1021/jm800367k	Estrogen receptor beta	1
21189020	10.1021/jm1009082	Unchecked	1
18630892	10.1021/jm800367k	Unchecked	1
21189020	10.1021/jm1009082	Cytochrome P450 2B6	1
21189020	10.1021/jm1009082	Cytochrome P450 2C9	1
21189020	10.1021/jm1009082	Cytochrome P450 2C19	1
21189020	10.1021/jm1009082	Cytochrome P450 2D6	1
21189020	10.1021/jm1009082	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine