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Compound Detail

CHEMBL4867210

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CN(CCN1CCN(c2nssc2=O)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867210
Phase Preclinical
Structure Type MOL
InChI Key BAFCUDPJKRSWSS-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
1.82
ALogP
7
HBA
0
HBD
39.7
PSA (Ų)
0.78
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 C15H20N4OS2
MW 336.49
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.70

Activity Summary

IC50 8 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.66 5.66 2200.0 1
DU-145
CHEMBL613508
 IC50 5.36 5.36 4400.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.7967 12000.0 3
5637
CHEMBL612565
 IC50 4.92 4.92 12000.0 1
A-431
CHEMBL614069
 IC50 4.77 4.77 17000.0 1
PANC-1
CHEMBL614139
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2200.0 nM 5.66 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 4400.0 nM 5.36 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
5637 IC50 = 12000.0 nM 4.92 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 12000.0 nM 4.92 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 17000.0 nM 4.77 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
A-431 IC50 = 17000.0 nM 4.77 Cytotoxicity against human A-431 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 20000.0 nM 4.7 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 33951490
PANC-1 IC50 = 21000.0 nM 4.68 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
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