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Compound Detail

CHEMBL421018

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CC1(C)C[C@@]2(C)C(=CC1=O)CCC1C2CC[C@]2(C)C(=O)CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421018
Phase Preclinical
Structure Type MOL
InChI Key IFQGCFSQXXEGDT-UWVSKHRXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
4.72
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O2
MW 314.47
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.98

Activity Summary

Ki 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 2.3 nM 8.64 Binding affinity was measured on Cytochrome P450 19A1 2231592

Literature References

PubMed DOI Target Context # Activities
2231592 10.1021/jm00173a001 Aromatase 1

Data from ChEMBL 36 via Core Engine