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Compound Detail

CHEMBL4872068

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N#CSCCN1CCN(c2nss/c2=N\c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872068
Phase Preclinical
Structure Type MOL
InChI Key BIBAYFIXKQRFRO-ICFOKQHNSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
2.77
ALogP
8
HBA
0
HBD
55.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5S3
MW 363.54
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.48

Activity Summary

IC50 6 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.85 4.85 14000.0 1
PANC-1
CHEMBL614139
 IC50 4.8 4.8 16000.0 1
MCF7
CHEMBL387
 IC50 4.5 4.5 32000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38000.0 2
5637
CHEMBL612565
 IC50 4.03 4.03 93000.0 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
PANC-1 IC50 = 16000.0 nM 4.8 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
MCF7 IC50 = 32000.0 nM 4.5 Cytotoxicity against human MCF7 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
Unchecked IC50 = 38000.0 nM 4.42 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
5637 IC50 = 93000.0 nM 4.03 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