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Compound Detail

CHEMBL5573045

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CCOc1ccc2nc(NC(=O)Nc3cc(Cl)cc(Cl)c3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573045
Phase Preclinical
Structure Type MOL
InChI Key JAODUEYCSYEBMN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
5.65
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13Cl2N3O2S
MW 382.27
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.54

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-33
CHEMBL1075409
 IC50 4.82 4.82 15000.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-33 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human CAL-33 cells incubated for 48 hrs by XT... 38894897
Unchecked IC50 = 20000.0 nM 4.7 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 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