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Compound Detail

CHEMBL193726

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Oc1ccc(-c2ccc3c(O)cccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193726
Phase Preclinical
Structure Type MOL
InChI Key MBESMLNJQCOTRU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
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 0.41

Activity Summary

IC50 8 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 8.24 8.24 5.8 1
Estrogen receptor
CHEMBL206
 IC50 7.66 7.66 22.0 1
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 6.52 6.52 302.0 3
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 5.62 5.62 2425.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 5.8 nM 8.24 Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expr... 15943471
Estrogen receptor IC50 = 22.0 nM 7.66 Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha exp... 15943471
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 302.0 nM 6.52 Inhibition of human placental 17beta-HSD2 18324762
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 302.0 nM 6.52 Inhibition of [3H]E2 binding to human placental 17beta-HSD2 after 20 mins 21211981
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 302.0 nM 6.52 Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate b... 21972996
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 2425.0 nM 5.62 Inhibition of human placental 17beta-HSD1 18324762
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 2425.0 nM 5.62 Inhibition of [3H]E1 binding to human placental 17beta-HSD1 after 20 mins 21211981
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 2425.0 nM 5.62 Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by... 21972996

Literature References

PubMed DOI Target Context # Activities
18324762 10.1021/jm701447v 17-beta-hydroxysteroid dehydrogenase type 1 3
15943471 10.1021/jm058173s Estrogen receptor 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
21972996 10.1021/jm2008453 Estrogen receptor beta 1
15943471 10.1021/jm058173s Estrogen receptor beta 1
21972996 10.1021/jm2008453 17-beta-hydroxysteroid dehydrogenase type 2 1
21972996 10.1021/jm2008453 17-beta-hydroxysteroid dehydrogenase type 1 1
21972996 10.1021/jm2008453 Unchecked 1
21972996 10.1021/jm2008453 Estrogen receptor 1
21211981 10.1016/j.bmc.2010.12.013 Unchecked 1
21211981 10.1016/j.bmc.2010.12.013 Estrogen receptor beta 1
21211981 10.1016/j.bmc.2010.12.013 Estrogen receptor 1
18324762 10.1021/jm701447v Estrogen receptor beta 1
18324762 10.1021/jm701447v Estrogen receptor 1
18324762 10.1021/jm701447v Unchecked 1
18324762 10.1021/jm701447v 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine