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Compound Detail

CHEMBL544797

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Cl.NCCNCCCNC(=O)c1cccc2cc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544797
Phase Preclinical
Structure Type MOL
InChI Key KFFWKQRYHXFJFX-UHFFFAOYSA-N
Parent Compound CHEMBL1193398
Active Moiety CHEMBL1193398
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.06
ALogP
4
HBA
3
HBD
80.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN4O
MW 358.87
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P338
CHEMBL614137
 IC50 6.23 6.015 590.0 2
P388
CHEMBL389
 IC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P338 IC50 = 590.0 nM 6.23 In Vitro evaluation for the growth inhibition of Subline (P388/CP) Leukemia cell... 1501223
P388 IC50 = 740.0 nM 6.13 In Vitro evaluation for the growth inhibition of Wildtype P388 Leukemia cell lin... 1501223
P338 IC50 = 1600.0 nM 5.8 In Vitro evaluation for the growth inhibition of Subline (P388/AMSA) Leukemia ce... 1501223

Literature References

PubMed DOI Target Context # Activities
1501223 10.1021/jm00094a008 P338 2
1501223 10.1021/jm00094a008 P388 1
1501223 10.1021/jm00094a008 Mus musculus 1

Data from ChEMBL 36 via Core Engine