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Compound Detail

CHEMBL545498

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Cl.NCCNCCCCCCNC(=O)c1ccc2nc3ccccc3cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545498
Phase Preclinical
Structure Type MOL
InChI Key VYUJWQAMUNUNGS-UHFFFAOYSA-N
Parent Compound CHEMBL1194001
Active Moiety CHEMBL1194001
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.23
ALogP
4
HBA
3
HBD
80.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29ClN4O
MW 400.95
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.44 5.44 3600.0 1
P338
CHEMBL614137
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 3600.0 nM 5.44 In Vitro evaluation for the growth inhibition of Wildtype P388 Leukemia cell lin... 1501223
P338 IC50 = 3800.0 nM 5.42 In Vitro evaluation for the growth inhibition of Subline (P388/CP) Leukemia cell... 1501223

Literature References

PubMed DOI Target Context # Activities
1501223 10.1021/jm00094a008 P388 1
1501223 10.1021/jm00094a008 P338 1
1501223 10.1021/jm00094a008 Mus musculus 1

Data from ChEMBL 36 via Core Engine