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Compound Detail

CHEMBL3752998

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CCCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752998
Phase Preclinical
Structure Type MOL
InChI Key AMIDPDOKRBRJTC-TTZDETBQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.6
MW (Da)
5.19
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36O4
MW 400.56
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.10

Activity Summary

IC50 1 meas. best 7.06
Ki 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.15 8.15 7.0 1
Aromatase
CHEMBL1978
 IC50 7.06 7.06 87.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 7.0 nM 8.15 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase IC50 = 87.9 nM 7.06 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