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Compound Detail

CHEMBL195217

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Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195217
Phase Preclinical
Structure Type MOL
InChI Key VHWBXEUHUQDHDH-UHFFFAOYSA-N
11
Targets
18
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
3.92
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O2
MW 236.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.37

Activity Summary

IC50 18 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 7.52 7.52 30.0 1
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 6.94 6.88 116.0 5
Estrogen receptor
CHEMBL206
 IC50 6.64 6.64 230.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.98 5.98 1050.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.8 5.8 1580.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.4 5.4 3990.0 1
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 5.25 5.25 5641.0 4
Tyrosinase
CHEMBL3318
 IC50 5.19 5.19 6400.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.12 5.12 7540.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.87 4.87 13400.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.49 4.49 32560.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 30698.0 ng.hr.mL-1 Rattus norvegicus
AUC 29694.0 ng.hr.mL-1 Rattus norvegicus
CL 366.9 mL.min-1.g-1 Rattus norvegicus
Cmax 9421.42 nM Rattus norvegicus
T1/2 0.21 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 30.0 nM 7.52 Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expr... 15943471
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 116.0 nM 6.94 Inhibition of human placental 17beta-HSD1 18324762
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 116.0 nM 6.94 Inhibition of human placental 17beta-HSD1 assessed as conversion of [3H]estrone ... 18630892
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 116.0 nM 6.94 Inhibition of [3H]E1 binding to human placental 17beta-HSD1 after 20 mins 21211981
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 116.0 nM 6.94 Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid s... 21189020
Estrogen receptor IC50 = 230.0 nM 6.64 Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha exp... 15943471
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 229.0 nM 6.64 Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by flu... 21189020
Cytochrome P450 2C9 IC50 = 1050.0 nM 5.98 Inhibition of human CYP2C9 18324762
Cytochrome P450 3A4 IC50 = 1580.0 nM 5.8 Inhibition of human CYP3A4 18324762
Cytochrome P450 1A2 IC50 = 3990.0 nM 5.4 Inhibition of human CYP1A2 18324762
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 5641.0 nM 5.25 Inhibition of human placental 17beta-HSD2 18324762
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 5641.0 nM 5.25 Inhibition of human placental 17beta-HSD2 assessed as conversion of [3H]17beta-e... 18630892
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 5641.0 nM 5.25 Inhibition of [3H]E2 binding to human placental 17beta-HSD2 after 20 mins 21211981
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 5641.0 nM 5.25 Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid s... 21189020
Tyrosinase IC50 = 6400.0 nM 5.19 Inhibition of mushroom tyrosinase 17064896
Cytochrome P450 2C19 IC50 = 7540.0 nM 5.12 Inhibition of human CYP2C19 18324762
Cytochrome P450 2B6 IC50 = 13400.0 nM 4.87 Inhibition of human CYP2B6 18324762
Cytochrome P450 2D6 IC50 = 32560.0 nM 4.49 Inhibition of human CYP2D6 18324762

Literature References

PubMed DOI Target Context # Activities
18630892 10.1021/jm800367k Rattus norvegicus 7
18630892 10.1021/jm800367k 17-beta-hydroxysteroid dehydrogenase type 1 3
18324762 10.1021/jm701447v 17-beta-hydroxysteroid dehydrogenase type 1 3
15943471 10.1021/jm058173s Estrogen receptor 2
18630892 10.1021/jm800367k 17-beta-hydroxysteroid dehydrogenase type 2 2
21211981 10.1016/j.bmc.2010.12.013 17-beta-hydroxysteroid dehydrogenase type 2 2
21211981 10.1016/j.bmc.2010.12.013 17-beta-hydroxysteroid dehydrogenase type 1 2
18324762 10.1021/jm701447v Liver microsomes 2
21189020 10.1021/jm1009082 17-beta-hydroxysteroid dehydrogenase type 1 2
18324762 10.1021/jm701447v Estrogen receptor beta 1
18324762 10.1021/jm701447v Cytochrome P450 1A2 1
18324762 10.1021/jm701447v Cytochrome P450 2B6 1
18324762 10.1021/jm701447v Cytochrome P450 2C9 1
18324762 10.1021/jm701447v Cytochrome P450 2C19 1
18324762 10.1021/jm701447v Cytochrome P450 2D6 1
18324762 10.1021/jm701447v Cytochrome P450 3A4 1
21189020 10.1021/jm1009082 17-beta-hydroxysteroid dehydrogenase type 2 1
18324762 10.1021/jm701447v Unchecked 1
18324762 10.1021/jm701447v 17-beta-hydroxysteroid dehydrogenase type 2 1
17064896 10.1016/j.bmcl.2006.10.025 Tyrosinase 1

Data from ChEMBL 36 via Core Engine