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Compound Detail

CHEMBL5089172

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Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2F)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089172
Phase Preclinical
Structure Type MOL
InChI Key LBYAQMWZIBBHTI-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
4.38
ALogP
3
HBA
1
HBD
53.7
PSA (Ų)
0.78
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 C19H16FNO3
MW 325.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.30

Activity Summary

IC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.0 7.77 10.0 3
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 6.03 6.03 928.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 10.0 nM 8.0 Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measure... 35993890
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 22.0 nM 7.66 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 35993890
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 22.4 nM 7.65 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 34917255
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 928.0 nM 6.03 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 34917255
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 930.0 nM 6.03 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