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Compound Detail

CHEMBL76877

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C=C1C[C@@]2(C)C(=CC1=O)CCC1C2CC[C@@]2(C)C1CC[C@]2(C)OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76877
Phase Preclinical
Structure Type MOL
InChI Key FBVIOYXUKJUFCN-SORVZPOVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
5.01
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32O3
MW 356.51
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.26

Activity Summary

IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.25 6.25 562.0 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 = 562.0 nM 6.25 In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid... 12773039

Literature References

PubMed DOI Target Context # Activities
12773039 10.1021/jm020576u Steroid 17-alpha-hydroxylase/17,20 lyase 1

Data from ChEMBL 36 via Core Engine