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

CHEMBL4164810

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
COc1cc(-n2cc(CN(C)C)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164810
Phase Preclinical
Structure Type MOL
InChI Key YQEFPPNYXOTGFN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

557.1
MW (Da)
4.45
ALogP
11
HBA
2
HBD
127.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN8O3S
MW 557.08
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -2.02

Activity Summary

IC50 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC78
CHEMBL4296421
 IC50 6.42 6.42 380.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC78 IC50 = 380.0 nM 6.42 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 29174809
NCI-H2228 IC50 = 480.0 nM 6.32 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 29174809

Literature References

PubMed DOI Target Context # Activities
29174809 10.1016/j.ejmech.2017.11.008 NCI-H2228 1
29174809 10.1016/j.ejmech.2017.11.008 KARPAS-299 1
29174809 10.1016/j.ejmech.2017.11.008 HCC78 1
29174809 10.1016/j.ejmech.2017.11.008 A549 1
29174809 10.1016/j.ejmech.2017.11.008 NCI-H460 1

Data from ChEMBL 36 via Core Engine