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Compound Detail

CHEMBL260227

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CCc1cc(-c2ccc3c(c2)CC(CC(=O)NCc2cccnc2)C3=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260227
Phase Preclinical
Structure Type MOL
InChI Key LAQWQHUNZZCYEC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.08
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O3
MW 400.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 4700.0 nM 5.33 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