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Compound Detail

CHEMBL4529564

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C=C(c1ccc(OC)c(O)c1)c1cn(C)c(=O)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529564
Phase Preclinical
Structure Type MOL
InChI Key RKSCVJXSBSDWBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
0.86
ALogP
6
HBA
1
HBD
73.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O4
MW 288.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay 30525602

Literature References

PubMed DOI Target Context # Activities
30525602 10.1021/acs.jmedchem.8b01386 Unchecked 1
30525602 10.1021/acs.jmedchem.8b01386 HCT-116 1

Data from ChEMBL 36 via Core Engine