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Compound Detail

CHEMBL5076534

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Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076534
Phase Preclinical
Structure Type MOL
InChI Key OGJDMGQEYJFXFN-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
4.55
ALogP
3
HBA
1
HBD
53.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO3
MW 321.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

IC50 5 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.09 8.0833 8.1 3
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 5.93 5.925 1171.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 8.1 nM 8.09 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 34917255
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 8.1 nM 8.09 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 35993890
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 8.6 nM 8.07 Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measure... 35993890
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1171.0 nM 5.93 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 34917255
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1200.0 nM 5.92 Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as su... 35993890

Literature References

PubMed DOI Target Context # Activities
35993890 10.1021/acs.jmedchem.2c00589 17-beta-hydroxysteroid dehydrogenase type 1 2
34917255 10.1021/acsmedchemlett.1c00462 17-beta-hydroxysteroid dehydrogenase type 1 1
34917255 10.1021/acsmedchemlett.1c00462 17-beta-hydroxysteroid dehydrogenase type 2 1
34917255 10.1021/acsmedchemlett.1c00462 Unchecked 1
35993890 10.1021/acs.jmedchem.2c00589 17-beta-hydroxysteroid dehydrogenase type 2 1
35993890 10.1021/acs.jmedchem.2c00589 Unchecked 1

Data from ChEMBL 36 via Core Engine