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Compound Detail

CHEMBL336387

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CC12CCC3C(CCC4=C(Sc5ccccc5)C(=O)CCC43C)C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336387
Phase Preclinical
Structure Type MOL
InChI Key CLKVUYDHWSHNGQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
6.21
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30O2S
MW 394.58
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.16

Activity Summary

IC50 1 meas. best 6.72
Ki 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.44 7.44 36.0 1
Aromatase
CHEMBL1978
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 36.0 nM 7.44 Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 w... 3959033
Aromatase IC50 = 190.0 nM 6.72 Inhibition of Cytochrome P450 19A1 7562951

Literature References

PubMed DOI Target Context # Activities
3959033 10.1021/jm00154a025 Aromatase 4
7562951 10.1021/jm00020a031 Aromatase 2

Data from ChEMBL 36 via Core Engine