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Compound Detail

CHEMBL4216757

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C=CC(=O)NCCN1CCN(c2cc(Nc3ncc(-c4cn(-c5c(C)cccc5Cl)nn4)s3)nc(C)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216757
Phase Preclinical
Structure Type MOL
InChI Key KHTKILGLLMNNAM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

565.1
MW (Da)
3.62
ALogP
11
HBA
2
HBD
117.0
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 C26H29ClN10OS
MW 565.11
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -2.11

Activity Summary

IC50 3 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 8.26 8.26 5.5 1
K562
CHEMBL385
 IC50 7.82 7.82 15.1 1
KG-1a
CHEMBL4296453
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 5.46 nM 8.26 Growth inhibition of human HL60 cells 29395973
K562 IC50 = 15.09 nM 7.82 Growth inhibition of human K562 cells 29395973
KG-1a IC50 = 250.0 nM 6.6 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