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Compound Detail

CHEMBL440832

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CCCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440832
Phase Preclinical
Structure Type MOL
InChI Key WLAOFEXUHCVHAH-ROJXXRNDSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
5.67
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34O2
MW 354.53
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.29

Activity Summary

IC50 1 meas. best 7.27
Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.3 8.3 5.0 1
Aromatase
CHEMBL1978
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 5.0 nM 8.3 Apparent inhibition constant (Ki) Cytochrome P450 19A1 8676338
Aromatase IC50 = 54.0 nM 7.27 In vitro inhibitory activity against Cytochrome P450 19A1 in human placental mic... 8676338

Literature References

PubMed DOI Target Context # Activities
8676338 10.1021/jm950720u Aromatase 4

Data from ChEMBL 36 via Core Engine