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Compound Detail

CHEMBL98105

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C=C1C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98105
Phase Preclinical
Structure Type MOL
InChI Key ZCWJOLNRFYBZJQ-GTSVPISWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
5.07
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28O
MW 284.44
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.42

Activity Summary

Ki 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.33 8.33 4.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 4.7 nM 8.33 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