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Compound Detail

CHEMBL4869386

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O=S(=O)(Nc1ncccn1)c1ccc(/N=c2\ssnc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4869386
Phase Preclinical
Structure Type MOL
InChI Key NTSLNXWVCPXADJ-WJDWOHSUSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

385.9
MW (Da)
2.68
ALogP
8
HBA
1
HBD
97.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8ClN5O2S3
MW 385.88
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.83

Activity Summary

IC50 6 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.595 19000.0 2
DU-145
CHEMBL613508
 IC50 4.54 4.54 29000.0 1
PANC-1
CHEMBL614139
 IC50 4.43 4.43 37000.0 1
5637
CHEMBL612565
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3000.0 nM 5.52 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 19000.0 nM 4.72 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 29000.0 nM 4.54 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
Unchecked IC50 = 34000.0 nM 4.47 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
PANC-1 IC50 = 37000.0 nM 4.43 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
5637 IC50 = 39000.0 nM 4.41 Cytotoxicity against human 5637 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
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

Data from ChEMBL 36 via Core Engine