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Compound Detail

CHEMBL152237

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CC(=O)SC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152237
Phase Preclinical
Structure Type MOL
InChI Key GMZBMJBCDDHOMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
4.69
ALogP
4
HBA
0
HBD
51.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O3S
MW 360.52
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.61

Activity Summary

Ki 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.14 7.14 73.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 73.0 nM 7.14 Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 w... 3959033

Literature References

PubMed DOI Target Context # Activities
3959033 10.1021/jm00154a025 Aromatase 4
4009601 10.1021/jm00383a017 Aromatase 1

Data from ChEMBL 36 via Core Engine