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Compound Detail

CHEMBL4849793

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CSc1ccc(/N=c2\ssnc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849793
Phase Preclinical
Structure Type MOL
InChI Key FPMRTDHHXOUUEF-LUAWRHEFSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

274.8
MW (Da)
3.81
ALogP
5
HBA
0
HBD
25.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7ClN2S3
MW 274.82
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.64

Activity Summary

IC50 8 meas. best 4.85
EC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.85 4.85 14000.0 1
Feline immunodeficiency virus
CHEMBL613744
 EC50 4.68 4.68 21000.0 1
5637
CHEMBL612565
 IC50 4.47 4.47 34000.0 1
MCF7
CHEMBL387
 IC50 4.44 4.44 36000.0 1
Unchecked
CHEMBL612545
 IC50 4.43 4.3433 37000.0 3
A-431
CHEMBL614069
 IC50 4.29 4.29 51000.0 1
PANC-1
CHEMBL614139
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 14000.0 nM 4.85 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
Feline immunodeficiency virus EC50 = 21000.0 nM 4.68 Antiviral activity against Feline immunodeficiency virus infected in IL2 indepen... 35653871
5637 IC50 = 34000.0 nM 4.47 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
MCF7 IC50 = 36000.0 nM 4.44 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 37000.0 nM 4.43 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 38000.0 nM 4.42 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
A-431 IC50 = 51000.0 nM 4.29 Cytotoxicity against human A-431 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 66000.0 nM 4.18 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 33951490
PANC-1 IC50 = 86000.0 nM 4.07 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 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