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Compound Detail

CHEMBL531326

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N#Cc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL531326
Phase Preclinical
Structure Type MOL
InChI Key ZWFCIIMMGKHHGA-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
2.36
ALogP
5
HBA
2
HBD
118.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N5O
MW 315.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 7.36
EC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.36 7.0233 44.0 6
Plasmodium falciparum
CHEMBL364
 EC50 7.22 7.11 60.3 2
Plasmodium berghei
CHEMBL612653
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 44.0 nM 7.36 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... 27748596
Plasmodium falciparum IC50 = 57.0 nM 7.24 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 i... 27748596
Plasmodium falciparum EC50 = 60.3 nM 7.22 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 90.0 nM 7.05 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) -
Plasmodium falciparum EC50 = 99.8 nM 7.0 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) -
Plasmodium falciparum IC50 = 140.0 nM 6.85 Antimalarial activity: Gametocytes Plasmodium falciparum NF54 Gametocytes Stage ... -
Plasmodium falciparum IC50 = 210.0 nM 6.68 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) -
Plasmodium berghei IC50 = 280.0 nM 6.55 Antimalarial activity: Liver Stage Plasmodium berghei sporozoite Luciferase assa... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Plasmodium falciparum 5
27748596 10.1021/acs.jmedchem.6b01265 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3832761 Plasmodium berghei 2
- 10.6019/CHEMBL3832761 HepG2 2
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine