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

CHEMBL5270671

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
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C3CC3)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270671
Phase Preclinical
Structure Type MOL
InChI Key BRKNUEXPFXGYOT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

629.2
MW (Da)
4.53
ALogP
10
HBA
3
HBD
132.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37ClN8O4S
MW 629.19
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2228
CHEMBL1075536
 IC50 7.61 7.61 24.5 1
NCI-H1975
CHEMBL614348
 IC50 7.0 7.0 100.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2228 IC50 = 24.5 nM 7.61 Antiproliferative activity against human NCI-H2228 cells expressing ALK assessed... 37087886
NCI-H1975 IC50 = 100.5 nM 7.0 Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/ ... 37087886

Literature References

PubMed DOI Target Context # Activities
37087886 10.1016/j.bmc.2023.117241 NCI-H1975 1
37087886 10.1016/j.bmc.2023.117241 NCI-H2228 1

Data from ChEMBL 36 via Core Engine