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Compound Detail

CHEMBL2442603

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CO/N=C(\N)c1ccc(-c2cncc(-c3ccc(/C(N)=N\OC)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442603
Phase Preclinical
Structure Type MOL
InChI Key QVSNDFCYIFMWKL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.34
ALogP
6
HBA
2
HBD
121.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6O2
MW 376.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.65

Activity Summary

IC50 3 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.39 6.39 410.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.72 4.72 18900.0 1
L6
CHEMBL614793
 IC50 4.23 4.23 58700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4333 hr Mus musculus
T1/2 0.1433 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 410.0 nM 6.39 Antiplasmodial activity against Plasmodium falciparum K1 assessed as [3H]-hypoxa... 24012380
Trypanosoma brucei rhodesiense IC50 = 18900.0 nM 4.72 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse... 24012380
L6 IC50 = 58700.0 nM 4.23 Cytotoxicity against rat L6 cells assessed as cell viability after 70 hrs by Ala... 24012380

Literature References

PubMed DOI Target Context # Activities
24012380 10.1016/j.bmc.2013.08.006 Trypanosoma brucei rhodesiense 3
24012380 10.1016/j.bmc.2013.08.006 Trypanosoma brucei brucei 2
24012380 10.1016/j.bmc.2013.08.006 Liver 1
24012380 10.1016/j.bmc.2013.08.006 Liver microsomes 1
24012380 10.1016/j.bmc.2013.08.006 L6 1
24012380 10.1016/j.bmc.2013.08.006 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine