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Compound Detail

CHEMBL4864771

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Cc1cc(/N=c2\ssnc2Cl)n(Cc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864771
Phase Preclinical
Structure Type MOL
InChI Key QSZJVAAACYYQRA-SQFISAMPSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

322.9
MW (Da)
3.64
ALogP
6
HBA
0
HBD
43.1
PSA (Ų)
0.69
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 C13H11ClN4S2
MW 322.85
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 5.68
EC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5637
CHEMBL612565
 IC50 5.68 5.68 2100.0 1
DU-145
CHEMBL613508
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.6067 15000.0 3
MCF7
CHEMBL387
 IC50 4.75 4.75 18000.0 1
Feline immunodeficiency virus
CHEMBL613744
 EC50 4.66 4.66 22000.0 1
PANC-1
CHEMBL614139
 IC50 4.58 4.58 26000.0 1
A-431
CHEMBL614069
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5637 IC50 = 2100.0 nM 5.68 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 10000.0 nM 5.0 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
Unchecked IC50 = 15000.0 nM 4.82 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 33951490
MCF7 IC50 = 18000.0 nM 4.75 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
Feline immunodeficiency virus EC50 = 22000.0 nM 4.66 Antiviral activity against Feline immunodeficiency virus infected in IL2 indepen... 35653871
PANC-1 IC50 = 26000.0 nM 4.58 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
A-431 IC50 = 27000.0 nM 4.57 Cytotoxicity against human A-431 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 30000.0 nM 4.52 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 33000.0 nM 4.48 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490

Literature References

PubMed DOI Target Context # Activities
33951490 10.1016/j.bmcl.2021.128078 Unchecked 3
35653871 10.1016/j.bmc.2022.116834 Unchecked 3
33951490 10.1016/j.bmcl.2021.128078 MCF7 1
33951490 10.1016/j.bmcl.2021.128078 5637 1
33951490 10.1016/j.bmcl.2021.128078 DU-145 1
33951490 10.1016/j.bmcl.2021.128078 PANC-1 1
33951490 10.1016/j.bmcl.2021.128078 A-431 1
35653871 10.1016/j.bmc.2022.116834 Feline immunodeficiency virus 1
35653871 10.1016/j.bmc.2022.116834 ADMET 1

Data from ChEMBL 36 via Core Engine