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Compound Detail

CHEMBL4203317

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

Basic Information

ChEMBL ID CHEMBL4203317
Phase Preclinical
Structure Type MOL
InChI Key MDCIUPINPAUXNT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

554.1
MW (Da)
4.89
ALogP
12
HBA
1
HBD
108.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN9OS2
MW 554.11
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.75

Activity Summary

IC50 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1a
CHEMBL4296453
 IC50 6.82 6.82 150.0 1
HL-60
CHEMBL383
 IC50 5.85 5.85 1420.0 1
K562
CHEMBL385
 IC50 5.74 5.74 1810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1a IC50 = 150.0 nM 6.82 Growth inhibition of human KG1a cells 29395973
HL-60 IC50 = 1420.0 nM 5.85 Growth inhibition of human HL60 cells 29395973
K562 IC50 = 1810.0 nM 5.74 Growth inhibition of human K562 cells 29395973

Literature References

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

Data from ChEMBL 36 via Core Engine