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Compound Detail

CHEMBL543630

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Cl.NCCNCCCNC(=O)c1cccc2c(N)c3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL543630
Phase Preclinical
Structure Type MOL
InChI Key BFVPWYVOKITFQK-UHFFFAOYSA-N
Parent Compound CHEMBL1192401
Active Moiety CHEMBL1192401
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.64
ALogP
5
HBA
4
HBD
106.1
PSA (Ų)
0.39
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 C19H24ClN5O
MW 373.89
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P338
CHEMBL614137
 IC50 6.06 5.82 870.0 2
P388
CHEMBL389
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P338 IC50 = 870.0 nM 6.06 In Vitro evaluation for the growth inhibition of Subline (P388/AMSA) Leukemia ce... 1501223
P338 IC50 = 2600.0 nM 5.58 In Vitro evaluation for the growth inhibition of Subline (P388/CP) Leukemia cell... 1501223
P388 IC50 = 3100.0 nM 5.51 In Vitro evaluation for the growth inhibition of Wildtype P388 Leukemia cell lin... 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