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Compound Detail

CHEMBL2381872

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Cc1ccccc1N1CCN(C(=S)N/N=C2\C(=O)Nc3ccc(Cl)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381872
Phase Preclinical
Structure Type MOL
InChI Key NYSNEMFWCCIQIE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
3.00
ALogP
4
HBA
2
HBD
60.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN5OS
MW 413.93
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

IC50 3 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.31 5.31 4910.0 1
A549
CHEMBL392
 IC50 5.19 5.19 6520.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4910.0 nM 5.31 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23602441
A549 IC50 = 6520.0 nM 5.19 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 23602441
MCF7 IC50 = 10900.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23602441

Literature References

PubMed DOI Target Context # Activities
23602441 10.1016/j.bmcl.2013.03.099 HCT-116 1
23602441 10.1016/j.bmcl.2013.03.099 MCF7 1
23602441 10.1016/j.bmcl.2013.03.099 A549 1

Data from ChEMBL 36 via Core Engine