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Compound Detail

CHEMBL4218857

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

Basic Information

ChEMBL ID CHEMBL4218857
Phase Preclinical
Structure Type MOL
InChI Key QRIYZWQDYJBTEN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

513.0
MW (Da)
3.78
ALogP
11
HBA
2
HBD
116.3
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 C23H25ClN8O2S
MW 513.03
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.91

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1a
CHEMBL4296453
 IC50 7.3 7.3 50.0 1
HL-60
CHEMBL383
 IC50 6.82 6.82 150.0 1
K562
CHEMBL385
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1a IC50 = 50.0 nM 7.3 Growth inhibition of human KG1a cells 29395973
HL-60 IC50 = 150.0 nM 6.82 Growth inhibition of human HL60 cells 29395973
K562 IC50 = 230.0 nM 6.64 Growth inhibition of human K562 cells 29395973

Literature References

PubMed DOI Target Context # Activities
29395973 10.1016/j.bmcl.2018.01.011 Mus musculus 3
29395973 10.1016/j.bmcl.2018.01.011 KG-1a 2
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 MCF7 1
29395973 10.1016/j.bmcl.2018.01.011 B16-BL6 1

Data from ChEMBL 36 via Core Engine