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

CHEMBL4203106

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
Cc1nc(Nc2ncc(-c3nnc(-c4c(C)cccc4Cl)o3)s2)cc(N2CCN(CCN)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203106
Phase Preclinical
Structure Type MOL
InChI Key DCXWOITZXQWWAA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

512.0
MW (Da)
3.74
ALogP
11
HBA
2
HBD
122.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN9OS
MW 512.04
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.93

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.96 6.96 110.0 1
K562
CHEMBL385
 IC50 6.58 6.58 260.0 1
KG-1a
CHEMBL4296453
 IC50 6.17 6.17 680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 110.0 nM 6.96 Growth inhibition of human HL60 cells 29395973
K562 IC50 = 260.0 nM 6.58 Growth inhibition of human K562 cells 29395973
KG-1a IC50 = 680.0 nM 6.17 Growth inhibition of human KG1a cells 29395973

Literature References

PubMed DOI Target Context # Activities
29395973 10.1016/j.bmcl.2018.01.011 HL-60 1
29395973 10.1016/j.bmcl.2018.01.011 K562 1
29395973 10.1016/j.bmcl.2018.01.011 KG-1a 1

Data from ChEMBL 36 via Core Engine