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Compound Detail

CHEMBL5570451

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CC(=O)Nc1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570451
Phase Preclinical
Structure Type MOL
InChI Key ONFLBDBPUXMKCL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

360.8
MW (Da)
4.55
ALogP
4
HBA
3
HBD
83.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClN4O2S
MW 360.83
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.52

Activity Summary

IC50 4 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.16 4.88 7000.0 2
CAL-33
CHEMBL1075409
 IC50 4.7 4.7 20000.0 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
Unchecked IC50 = 7000.0 nM 5.16 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897
CAL-33 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human CAL-33 cells incubated for 48 hrs by XT... 38894897
A498 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human A498 cells incubated for 48 hrs by XTT ... 38894897
Unchecked IC50 = 25000.0 nM 4.6 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 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