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Compound Detail

CHEMBL5572632

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Cc1nn(C)cc1-c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572632
Phase Preclinical
Structure Type MOL
InChI Key BMGCKQUDRADXGM-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
5.30
ALogP
5
HBA
2
HBD
71.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5OS
MW 397.89
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.55

Activity Summary

IC50 8 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
786-0
CHEMBL613102
 IC50 5.4 5.4 4000.0 1
A498
CHEMBL614516
 IC50 5.3 5.3 5000.0 1
CAL-33
CHEMBL1075409
 IC50 5.22 5.22 6000.0 1
Unchecked
CHEMBL612545
 IC50 5.22 5.16 6000.0 3
CAL-27
CHEMBL1075408
 IC50 5.16 5.16 7000.0 1
RCC4
CHEMBL4483279
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
786-0 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human 786-0 cells incubated for 48 hrs by XTT... 38894897
A498 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human A498 cells incubated for 48 hrs by XTT ... 38894897
Unchecked IC50 = 6000.0 nM 5.22 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
CAL-33 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human CAL-33 cells incubated for 48 hrs by XT... 38894897
CAL-27 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human CAL-27 cells incubated for 48 hrs by XT... 38894897
Unchecked IC50 = 7000.0 nM 5.16 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
RCC4 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human RCC4 cells incubated for 48 hrs by XTT ... 38894897
Unchecked IC50 = 8000.0 nM 5.1 Antiproliferative activity against human Sunitinib-resistant 786-R cells incubat... 38894897

Literature References

PubMed DOI Target Context # Activities
38894897 10.1021/acsmedchemlett.4c00053 Unchecked 3
38894897 10.1021/acsmedchemlett.4c00053 A498 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