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Compound Detail

CHEMBL4852262

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N#CSCCN1CCN(c2nssc2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852262
Phase Preclinical
Structure Type MOL
InChI Key BKTFZHRFUSSNOK-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
0.90
ALogP
8
HBA
0
HBD
60.2
PSA (Ų)
0.47
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 C9H12N4OS3
MW 288.42
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.51

Activity Summary

IC50 8 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.48 5.48 3300.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5400.0 1
PANC-1
CHEMBL614139
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.8467 12000.0 3
A-431
CHEMBL614069
 IC50 4.6 4.6 25000.0 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
DU-145 IC50 = 3300.0 nM 5.48 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
MCF7 IC50 = 5400.0 nM 5.27 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
PANC-1 IC50 = 11000.0 nM 4.96 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 12000.0 nM 4.92 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 14000.0 nM 4.85 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 17000.0 nM 4.77 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 33951490
A-431 IC50 = 25000.0 nM 4.6 Cytotoxicity against human A-431 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