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Compound Detail

CHEMBL190337

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

Basic Information

ChEMBL ID CHEMBL190337
Phase Preclinical
Structure Type MOL
InChI Key ZDBPJOCRSJPKFF-VAWYXSNFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
7.76
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35O4P
MW 466.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.35

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 5.77 5.77 1700.0 1
IGROV-1
CHEMBL613984
 IC50 4.71 4.71 19700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 1700.0 nM 5.77 Concentration of compound required for inhibition of (NB4) human promyelocytic l... 16033272
IGROV-1 IC50 = 19700.0 nM 4.71 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 1
16033272 10.1021/jm049440h NON-PROTEIN TARGET 1
16033272 10.1021/jm049440h NB-4 1

Data from ChEMBL 36 via Core Engine