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Compound Detail

CHEMBL4866456

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O=c1ssnc1N1CCN(CCSc2nc3ccccc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866456
Phase Preclinical
Structure Type MOL
InChI Key QTCSGEGZFJRDRM-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
3.09
ALogP
9
HBA
0
HBD
49.3
PSA (Ų)
0.49
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 C15H16N4OS4
MW 396.59
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.20

Activity Summary

IC50 8 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.0 5.0 9900.0 1
DU-145
CHEMBL613508
 IC50 4.66 4.66 22000.0 1
Unchecked
CHEMBL612545
 IC50 4.6 4.3833 25000.0 3
5637
CHEMBL612565
 IC50 4.48 4.48 33000.0 1
PANC-1
CHEMBL614139
 IC50 4.11 4.11 77000.0 1
A-431
CHEMBL614069
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9900.0 nM 5.0 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 22000.0 nM 4.66 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
Unchecked IC50 = 25000.0 nM 4.6 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 31000.0 nM 4.51 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
5637 IC50 = 33000.0 nM 4.48 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
PANC-1 IC50 = 77000.0 nM 4.11 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
A-431 IC50 = 90000.0 nM 4.05 Cytotoxicity against human A-431 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 92000.0 nM 4.04 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 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