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Compound Detail

CHEMBL568139

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CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NOC2CCCCO2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568139
Phase Preclinical
Structure Type MOL
InChI Key CKHHQVMROGOBLC-WUKNDPDISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
5.21
ALogP
5
HBA
1
HBD
77.1
PSA (Ų)
0.43
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 C27H34N2O5
MW 466.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
IGROV-1
CHEMBL613984
 IC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IGROV-1 IC50 = 530.0 nM 6.28 Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... 19833515

Literature References

PubMed DOI Target Context # Activities
19833515 10.1016/j.bmcl.2009.09.075 IGROV-1 1

Data from ChEMBL 36 via Core Engine