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Compound Detail

CHEMBL546789

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Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL546789
Phase Preclinical
Structure Type MOL
InChI Key WHORZAKGCVZZJV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
2.99
ALogP
8
HBA
3
HBD
123.2
PSA (Ų)
0.53
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 C24H26N8O
MW 442.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.05 6.73 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 9.0 nM 8.05 Antimalarial activity against Plasmodium falciparum 3D7 by high throughput scree... 27668758
Plasmodium falciparum IC50 = 3930.0 nM 5.41 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 infec... 27668758

Literature References

PubMed DOI Target Context # Activities
27668758 10.1016/j.ejmech.2016.08.055 Plasmodium falciparum 2
27668758 10.1016/j.ejmech.2016.08.055 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine