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Compound Detail

CHEMBL4799715

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O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799715
Phase Preclinical
Structure Type MOL
InChI Key CRTBYKJZJQJXEJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

348.8
MW (Da)
4.50
ALogP
5
HBA
2
HBD
97.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClN4O3S
MW 348.77
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.77

Activity Summary

IC50 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.4667 2000.0 3
786-0
CHEMBL613102
 IC50 5.7 5.7 2000.0 1
CAL-33
CHEMBL1075409
 IC50 5.6 5.6 2500.0 1
RCC4
CHEMBL4483279
 IC50 5.52 5.52 3000.0 1
A498
CHEMBL614516
 IC50 5.52 5.52 3000.0 1
CAL-27
CHEMBL1075408
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
786-0 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human 786-0 cells incubated for 48 hrs by XTT... 38894897
Unchecked IC50 = 2000.0 nM 5.7 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
CAL-33 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human CAL-33 cells incubated for 48 hrs by XT... 38894897
A498 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human A498 cells incubated for 48 hrs by XTT ... 38894897
RCC4 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human RCC4 cells incubated for 48 hrs by XTT ... 38894897
Unchecked IC50 = 4000.0 nM 5.4 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
CAL-27 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human CAL-27 cells incubated for 48 hrs by XT... 38894897
Unchecked IC50 = 5000.0 nM 5.3 Antiproliferative activity against human Sunitinib-resistant 786-R cells incubat... 38894897

Literature References

PubMed DOI Target Context # Activities
38894897 10.1021/acsmedchemlett.4c00053 A498 3
38894897 10.1021/acsmedchemlett.4c00053 Unchecked 3
33248848 10.1016/j.ejmech.2020.113028 Bifunctional epoxide hydrolase 2 2
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