Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2381871

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(N2CCN(C(=S)N/N=C3\C(=O)Nc4ccc(Cl)cc43)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381871
Phase Preclinical
Structure Type MOL
InChI Key CRRYJOGBJDBLCP-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 -1.74

Activity Summary

IC50 3 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.19 5.19 6390.0 1
A549
CHEMBL392
 IC50 4.99 4.99 10130.0 1
MCF7
CHEMBL387
 IC50 4.77 4.77 17130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 6390.0 nM 5.19 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23602441
A549 IC50 = 10130.0 nM 4.99 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 23602441
MCF7 IC50 = 17130.0 nM 4.77 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