Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5567361

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1cccc(Cl)c1)Nc1nc2ccc([N+](=O)[O-])cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567361
Phase Preclinical
Structure Type MOL
InChI Key SBIUQWSVTJXAFA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

332.7
MW (Da)
4.03
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClN4O4
MW 332.70
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.30

Activity Summary

IC50 4 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1
786-0
CHEMBL613102
 IC50 4.7 4.7 20000.0 1
A498
CHEMBL614516
 IC50 4.66 4.66 22000.0 1
RCC4
CHEMBL4483279
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12000.0 nM 4.92 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
786-0 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human 786-0 cells incubated for 48 hrs by XTT... 38894897
A498 IC50 = 22000.0 nM 4.66 Antiproliferative activity against human A498 cells incubated for 48 hrs by XTT ... 38894897
RCC4 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human RCC4 cells incubated for 48 hrs by XTT ... 38894897

Literature References

PubMed DOI Target Context # Activities
38894897 10.1021/acsmedchemlett.4c00053 Unchecked 3
38894897 10.1021/acsmedchemlett.4c00053 A498 1
38894897 10.1021/acsmedchemlett.4c00053 RCC4 1
38894897 10.1021/acsmedchemlett.4c00053 786-0 1
38894897 10.1021/acsmedchemlett.4c00053 CAL-27 1
38894897 10.1021/acsmedchemlett.4c00053 CAL-33 1

Data from ChEMBL 36 via Core Engine