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Compound Detail

CHEMBL5591275

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O=C(Nc1cccc(Cl)c1)Nc1nc2cc([N+](=O)[O-])ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591275
Phase Preclinical
Structure Type MOL
InChI Key AZDCKWOEPABAFH-UHFFFAOYSA-N
3
Targets
3
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 -2.24

Activity Summary

IC50 3 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RCC4
CHEMBL4483279
 IC50 4.6 4.6 25000.0 1
786-0
CHEMBL613102
 IC50 4.6 4.6 25000.0 1
A498
CHEMBL614516
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A498 IC50 = 25000.0 nM 4.6 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
786-0 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human 786-0 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