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Compound Detail

CHEMBL197451

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C[C@]12CCC(=O)C(O)=C1CCC1C2CC[C@]2(C)OC(=O)CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197451
Phase Preclinical
Structure Type MOL
InChI Key ZSHUZIXPVHUHIT-FWMAMRLESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.70
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.69
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 C19H26O4
MW 318.41
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.68

Activity Summary

IC50 1 meas. best 5.73
Ki 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.18 6.18 660.0 1
Aromatase
CHEMBL1978
 IC50 5.73 5.73 1850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 660.0 nM 6.18 Inhibition constant against aromatase protein from human placental microsomes us... 16190763
Aromatase IC50 = 1850.0 nM 5.73 Inhibitory concentration against aromatase protein from human placental microsom... 16190763

Literature References

PubMed DOI Target Context # Activities
16190763 10.1021/jm050129p Aromatase 4

Data from ChEMBL 36 via Core Engine