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Compound Detail

CHEMBL3754546

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CCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754546
Phase Preclinical
Structure Type MOL
InChI Key QBCUYVISLILVGZ-TYFMXVJSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.42
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.72
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 C21H26O2
MW 310.44
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.30

Activity Summary

IC50 1 meas. best 7.38
Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.6 8.6 2.5 1
Aromatase
CHEMBL1978
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 2.5 nM 8.6 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase IC50 = 41.98 nM 7.38 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine