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Compound Detail

CHEMBL5284873

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N#CC1=C(N)C2C(=NC(n3[nH]c(N)cc3=O)=NC2c2ccc(Cl)cc2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284873
Phase Preclinical
Structure Type MOL
InChI Key QLKDCGAGMOITRM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.8
MW (Da)
0.68
ALogP
9
HBA
3
HBD
164.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12ClN7O3
MW 397.78
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 5.67 5.67 2128.0 1
NUGC
CHEMBL614207
 IC50 5.66 5.66 2208.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 2128.0 nM 5.67 Anticancer activity against human DLD-1 cells assessed as cell growth inhibition... 35694689
NUGC IC50 = 2208.0 nM 5.66 Anticancer activity against human NUGC cells assessed as cell growth inhibition ... 35694689

Literature References

PubMed DOI Target Context # Activities
35694689 10.1039/d2md00076h NUGC 1
35694689 10.1039/d2md00076h DLD-1 1

Data from ChEMBL 36 via Core Engine