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Compound Detail

CHEMBL3752351

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CC(=O)O[C@@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752351
Phase Preclinical
Structure Type MOL
InChI Key MGRXPDWGILOCHJ-AVZJEMISSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.63
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.68
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 C21H28O4
MW 344.45
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 5.77
Ki 1 meas. best 5.26

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 5.26 5.26 5500.0 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 = 5500.0 nM 5.26 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