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Compound Detail

CHEMBL1800559

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CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800559
Phase Preclinical
Structure Type MOL
InChI Key HQUPLQWCGPBPRZ-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
5.07
ALogP
5
HBA
2
HBD
65.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3N5
MW 423.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.43

Activity Summary

IC50 14 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.05 6.8736 90.0 11
Schistosoma mansoni
CHEMBL612893
 IC50 6.7 6.7 200.0 1
CHO
CHEMBL613853
 IC50 5.81 5.81 1560.0 1
L6
CHEMBL614793
 IC50 5.61 5.61 2460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 90.0 nM 7.05 Antimalarial activity against Plasmodium falciparum HB3 21644541
Plasmodium falciparum IC50 = 106.0 nM 6.97 Antimalarial activity against Plasmodium falciparum Mad20 21644541
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antimalarial activity against Plasmodium falciparum NF54 21644541
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antimalarial activity against Plasmodium falciparum FC27 21644541
Plasmodium falciparum IC50 = 110.0 nM 6.96 Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... 28094524
Plasmodium falciparum IC50 = 116.0 nM 6.94 Antimalarial activity against Plasmodium falciparum K1 21644541
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 infec... 21644541
Plasmodium falciparum IC50 = 120.0 nM 6.92 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
Plasmodium falciparum IC50 = 123.0 nM 6.91 Antimalarial activity against mefloquine-resistant Plasmodium falciparum W2 afte... 21644541
Plasmodium falciparum IC50 = 154.0 nM 6.81 Antimalarial activity against Plasmodium falciparum FCR3 21644541
Schistosoma mansoni IC50 = 200.0 nM 6.7 Antischistosomal activity against adult Schistosoma mansoni measured up to 72 hr... 33479649
Plasmodium falciparum IC50 = 620.0 nM 6.21 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
CHO IC50 = 1560.0 nM 5.81 Cytotoxicity against CHO cells after by MTT assay 28094524
L6 IC50 = 2460.0 nM 5.61 Cytotoxicity at rat L6 cells after 72 hrs by microplate alamar blue assay 21644541

Literature References

PubMed DOI Target Context # Activities
21644541 10.1021/jm200227r Plasmodium falciparum 8
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium falciparum 5
28094524 10.1021/acs.jmedchem.6b01641 Unchecked 4
28094524 10.1021/acs.jmedchem.6b01641 No relevant target 3
28094524 10.1021/acs.jmedchem.6b01641 Liver 2
33479649 10.1039/D0MD00062K Schistosoma mansoni 2
21644541 10.1021/jm200227r No relevant target 1
21644541 10.1021/jm200227r L6 1
21644541 10.1021/jm200227r Unchecked 1
28094524 10.1021/acs.jmedchem.6b01641 CHO 1
28094524 10.1021/acs.jmedchem.6b01641 Huh-7 1

Data from ChEMBL 36 via Core Engine