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Compound Detail

CHEMBL4568448

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C=C(c1ccc2c(c1)c1ccccc1n2C)c1cn(C)c(=O)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568448
Phase Preclinical
Structure Type MOL
InChI Key YPXKBHISOGHSPS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.79
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O2
MW 345.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.71 6.71 195.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 195.0 nM 6.71 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