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Compound Detail

CHEMBL427521

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O=C(O)/C=C/c1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427521
Phase Preclinical
Structure Type MOL
InChI Key AWCJBJYRCLTNBY-FPYGCLRLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
5.62
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26O3
MW 374.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.47

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
IGROV-1
CHEMBL613984
 IC50 5.21 5.21 6130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IGROV-1 IC50 = 6130.0 nM 5.21 Concentration of compound required for inhibition of (IGROV-1) human ovarian car... 16033272

Literature References

PubMed DOI Target Context # Activities
16033272 10.1021/jm049440h IGROV-1 2
16033272 10.1021/jm049440h NON-PROTEIN TARGET 1
16033272 10.1021/jm049440h NB-4 1

Data from ChEMBL 36 via Core Engine