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Compound Detail

CHEMBL3754516

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C[C@]12CC[C@H](OC=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754516
Phase Preclinical
Structure Type MOL
InChI Key XAVFJAHWRDOQEY-VLLQHRMFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.24
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26O4
MW 330.42
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.30

Activity Summary

IC50 1 meas. best 5.77
Ki 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.77 5.77 1700.0 1
Aromatase
CHEMBL1978
 Ki 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 1700.0 nM 5.77 Inhibition of human aromatase extracted from placental microsomes using [1beta-3... 26469743
Aromatase Ki = 16000.0 nM 4.8 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 2

Data from ChEMBL 36 via Core Engine