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Compound Detail

CHEMBL4217670

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C=CC(=O)NCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217670
Phase Preclinical
Structure Type MOL
InChI Key YVQBAARXKBAZAP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

541.1
MW (Da)
3.62
ALogP
9
HBA
3
HBD
115.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN8O2S
MW 541.08
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -2.20

Activity Summary

IC50 3 meas. best 10.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 10.41 10.41 0.0 1
HL-60
CHEMBL383
 IC50 9.59 9.59 0.3 1
KG-1a
CHEMBL4296453
 IC50 4.89 4.89 12880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 0.039 nM 10.41 Growth inhibition of human K562 cells 29395973
HL-60 IC50 = 0.26 nM 9.59 Growth inhibition of human HL60 cells 29395973
KG-1a IC50 = 12880.0 nM 4.89 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