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Compound Detail

CHEMBL4466654

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N#Cc1c(C(F)(F)F)cc(NCc2ccco2)n2c1nc1cc(Cl)c(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466654
Phase Preclinical
Structure Type MOL
InChI Key NQPRDTNENNRERF-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

425.2
MW (Da)
5.89
ALogP
5
HBA
1
HBD
66.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H9Cl2F3N4O
MW 425.20
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.82

Activity Summary

IC50 6 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 7.22 7.22 60.0 1
Schistosoma mansoni
CHEMBL612893
 IC50 6.7 6.7 200.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.64 6.2333 230.0 3
CHO
CHEMBL613853
 IC50 5.32 5.32 4840.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8333 hr Mus musculus
T1/2 2.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 60.0 nM 7.22 Antimalarial activity against liver stage form of luciferase transfected Plasmod... 30562027
Schistosoma mansoni IC50 = 200.0 nM 6.7 Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by mi... 33479649
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antiplasmodial activity against chloroquine-resistant asexual blood stage of Pla... 30562027
Plasmodium falciparum IC50 = 440.0 nM 6.36 Antiplasmodial activity against chloroquine-sensitive asexual blood stage of Pla... 30562027
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antiplasmodial activity against chloroquine-sensitive final late stage of Plasmo... 30562027
CHO IC50 = 4840.0 nM 5.32 Cytotoxicity against CHO cells after 48 hrs by MTT assay 30562027

Literature References

PubMed DOI Target Context # Activities
30562027 10.1021/acs.jmedchem.8b01769 ADMET 4
30562027 10.1021/acs.jmedchem.8b01769 Plasmodium falciparum 3
30562027 10.1021/acs.jmedchem.8b01769 Voltage-gated inwardly rectifying potassium channel KCNH2 3
30562027 10.1021/acs.jmedchem.8b01769 Unchecked 2
30562027 10.1021/acs.jmedchem.8b01769 Plasmodium berghei 1
30562027 10.1021/acs.jmedchem.8b01769 CHO 1
33479649 10.1039/D0MD00062K Schistosoma mansoni 1

Data from ChEMBL 36 via Core Engine