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Compound Detail

CHEMBL2419251

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CN(CCn1nnc2c(C(N)=O)ncn2c1=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419251
Phase Preclinical
Structure Type MOL
InChI Key AYSKDUTXQCHQSE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
0.17
ALogP
8
HBA
1
HBD
111.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14ClN7O2
MW 347.77
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.11

Activity Summary

IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.66 4.66 22000.0 1
HCT-116
CHEMBL394
 IC50 4.45 4.355 35800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 22000.0 nM 4.66 Chemosensitization of human A2780 cells after 5 days by MTT assay 23895620
HCT-116 IC50 = 35800.0 nM 4.45 Chemosensitization of p53-deficient human HCT116 cells after 5 days by MTT assay 23895620
HCT-116 IC50 = 55000.0 nM 4.26 Chemosensitization of human HCT116 cells expressing p53 after 5 days by MTT assa... 23895620

Literature References

PubMed DOI Target Context # Activities
23895620 10.1021/jm401121k HCT-116 3
23895620 10.1021/jm401121k A2780 3
23895620 10.1021/jm401121k Unchecked 2

Data from ChEMBL 36 via Core Engine