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Compound Detail

CHEMBL3753307

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C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753307
Phase Preclinical
Structure Type MOL
InChI Key KNDVUJIQAHBHEY-UKSSEWCLSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
4.25
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26O2
MW 298.43
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.24

Activity Summary

IC50 2 meas. best 6.26
Ki 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.17 7.17 68.0 1
Aromatase
CHEMBL1978
 IC50 6.26 6.26 549.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 68.0 nM 7.17 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 550.0 nM 6.26 Inhibition of human aromatase extracted from placental microsomes using [1beta-3... 26469743
Aromatase IC50 = 549.54 nM 6.26 Inhibition of aromatase (unknown origin) 33017749

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 2
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine