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Compound Detail

CHEMBL1766190

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CC(=O)Nc1cccc(-c2ccc([C@@](O)(c3c[nH]cn3)C(C)C)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1766190
Phase Preclinical
Structure Type MOL
InChI Key IMIWIUDULMYEKK-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.32
ALogP
4
HBA
3
HBD
90.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O2
MW 350.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 7.04 7.04 92.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 92.0 nM 7.04 Inhibition of human 17,20 lyase activity 21429754

Literature References

PubMed DOI Target Context # Activities
21429754 10.1016/j.bmc.2011.02.009 Steroid 17-alpha-hydroxylase/17,20 lyase 2
21429754 10.1016/j.bmc.2011.02.009 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine