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Compound Detail

CHEMBL4213925

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Cc1nc(Nc2ncc(-c3cn(-c4c(C)cccc4Cl)nn3)s2)cc(N2CCN(CCNC(=O)CCl)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213925
Phase Preclinical
Structure Type MOL
InChI Key MKXCXNJPWKFCOM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

587.5
MW (Da)
3.67
ALogP
11
HBA
2
HBD
117.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28Cl2N10OS
MW 587.54
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -2.30

Activity Summary

IC50 3 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 8.01 8.01 9.8 1
K562
CHEMBL385
 IC50 7.75 7.75 17.6 1
KG-1a
CHEMBL4296453
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 9.82 nM 8.01 Growth inhibition of human HL60 cells 29395973
K562 IC50 = 17.65 nM 7.75 Growth inhibition of human K562 cells 29395973
KG-1a IC50 = 450.0 nM 6.35 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