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Compound Detail

CHEMBL5089787

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Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(Cl)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089787
Phase Preclinical
Structure Type MOL
InChI Key OCHYEJCADXZUTA-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.8
MW (Da)
4.89
ALogP
3
HBA
1
HBD
53.7
PSA (Ų)
0.74
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 C19H16ClNO3
MW 341.79
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.57 8.14 2.7 3
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 6.7 6.695 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 2.7 nM 8.57 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 34917255
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 2.7 nM 8.57 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 35993890
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 52.0 nM 7.28 Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measure... 35993890
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 200.0 nM 6.7 Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as su... 35993890
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 203.0 nM 6.69 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 34917255

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
35993890 10.1021/acs.jmedchem.2c00589 Estrogen receptor 1
35993890 10.1021/acs.jmedchem.2c00589 HEK293 1

Data from ChEMBL 36 via Core Engine