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Compound Detail

CHEMBL2419257

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NC(=O)c1ncn2c(=O)n(CCN(CCn3nnc4c(C(N)=O)ncn4c3=O)c3ccccc3)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419257
Phase Preclinical
Structure Type MOL
InChI Key ARQXOCSZPICKQJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
-2.71
ALogP
15
HBA
2
HBD
219.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N13O4
MW 505.46
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.15

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.0 6.0 1000.0 1
HCT-116
CHEMBL394
 IC50 5.32 5.29 4800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1000.0 nM 6.0 Chemosensitization of human A2780 cells after 5 days by MTT assay 23895620
HCT-116 IC50 = 4800.0 nM 5.32 Chemosensitization of p53-deficient human HCT116 cells after 5 days by MTT assay 23895620
HCT-116 IC50 = 5500.0 nM 5.26 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