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Compound Detail

CHEMBL8498

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

Basic Information

ChEMBL ID CHEMBL8498
Phase Preclinical
Structure Type MOL
InChI Key XCVPQQKZRNPVKM-NVQGEFCDSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.50
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.71
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 C21H28O2
MW 312.45
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.31

Activity Summary

Ki 2 meas. best 7.72
IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.72 7.215 19.0 2
Aromatase
CHEMBL1978
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 19.0 nM 7.72 Apparent inhibition constant (Ki) Cytochrome P450 19A1 8676338
Aromatase Ki = 196.0 nM 6.71 Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 ... 8676338
Aromatase IC50 = 250.0 nM 6.6 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