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Compound Detail

CHEMBL410224

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CCc1cc(-c2ccc(C(=O)CC(C)(C)C(=O)NCc3cccnc3)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410224
Phase Preclinical
Structure Type MOL
InChI Key QFKKXYUVMGHZTB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.93
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O3
MW 416.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 1800.0 nM 5.75 Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins 18329273

Literature References

PubMed DOI Target Context # Activities
18329273 10.1016/j.bmc.2008.02.059 17-beta-hydroxysteroid dehydrogenase type 1 2
18329273 10.1016/j.bmc.2008.02.059 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine