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Compound Detail

CHEMBL3623222

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C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623222
Phase Preclinical
Structure Type MOL
InChI Key ABDBICZRDFSYAS-ZEHJPDPISA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.08
ALogP
3
HBA
0
HBD
43.4
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 C19H24O3
MW 300.40
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.47

Activity Summary

IC50 1 meas. best 4.36
Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.66 5.66 2200.0 1
Aromatase
CHEMBL1978
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 2200.0 nM 5.66 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase IC50 = 44000.0 nM 4.36 Inhibition of aromatase (unknown origin) 26301554

Literature References

PubMed DOI Target Context # Activities
26301554 10.1016/j.ejmech.2015.08.010 Aromatase 1
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1

Data from ChEMBL 36 via Core Engine