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Compound Detail

CHEMBL4212782

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C=CC(=O)NCCN1CCN(c2cc(Nc3ncc(-c4nnc(-c5c(C)cccc5Cl)o4)s3)nc(C)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212782
Phase Preclinical
Structure Type MOL
InChI Key LLDYDWQEJILVQQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

566.1
MW (Da)
4.09
ALogP
11
HBA
2
HBD
125.2
PSA (Ų)
0.29
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 C26H28ClN9O2S
MW 566.09
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.85

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1a
CHEMBL4296453
 IC50 6.96 6.96 110.0 1
K562
CHEMBL385
 IC50 6.82 6.82 150.0 1
HL-60
CHEMBL383
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1a IC50 = 110.0 nM 6.96 Growth inhibition of human KG1a cells 29395973
K562 IC50 = 150.0 nM 6.82 Growth inhibition of human K562 cells 29395973
HL-60 IC50 = 160.0 nM 6.8 Growth inhibition of human HL60 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