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Compound Detail

CHEMBL3752500

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CSC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752500
Phase Preclinical
Structure Type MOL
InChI Key BZYIICZUVPPSEB-PFIYWFKMSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.5
MW (Da)
4.78
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.69
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 C20H28O2S
MW 332.51
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.71

Activity Summary

IC50 1 meas. best 5.36
Ki 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.44 7.44 36.0 1
Aromatase
CHEMBL1978
 IC50 5.36 5.36 4395.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 36.0 nM 7.44 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 4395.42 nM 5.36 Inhibition of aromatase (unknown origin) 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