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Quick search ChEMBL 36
Compound Detail

CHEMBL5579669

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Cc1noc(C)c1-c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5579669
Phase Preclinical
Structure Type MOL
InChI Key AEMKMBMSQIOSQB-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
5.87
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClN4O2S
MW 398.88
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.42

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-27
CHEMBL1075408
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.4867 2500.0 3
786-0
CHEMBL613102
 IC50 5.6 5.6 2500.0 1
A498
CHEMBL614516
 IC50 5.52 5.52 3000.0 1
CAL-33
CHEMBL1075409
 IC50 5.46 5.46 3500.0 1
RCC4
CHEMBL4483279
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-27 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human CAL-27 cells incubated for 48 hrs by XT... 38894897
786-0 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human 786-0 cells incubated for 48 hrs by XTT... 38894897
Unchecked IC50 = 2500.0 nM 5.6 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
A498 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human A498 cells incubated for 48 hrs by XTT ... 38894897
CAL-33 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human CAL-33 cells incubated for 48 hrs by XT... 38894897
Unchecked IC50 = 3500.0 nM 5.46 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
Unchecked IC50 = 4000.0 nM 5.4 Antiproliferative activity against human Sunitinib-resistant 786-R cells incubat... 38894897
RCC4 IC50 = 5000.0 nM 5.3 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 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