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Compound Detail

CHEMBL4285482

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Cc1c(C(=O)NN=C(/C=C/c2ccccc2)/C=C/c2ccccc2)nnn1-c1nonc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285482
Phase Preclinical
Structure Type MOL
InChI Key GXSUCBMMIZZYDI-QUMQEAAQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.05
ALogP
9
HBA
2
HBD
137.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N8O2
MW 440.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.34 4.34 46000.0 1
A549
CHEMBL392
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 46000.0 nM 4.34 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30109001
A549 IC50 = 53000.0 nM 4.28 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C Unchecked 1
30109001 10.1039/C8MD00219C A549 1
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1

Data from ChEMBL 36 via Core Engine