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Compound Detail

CHEMBL3885012

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CNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(OC(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885012
Phase Preclinical
Structure Type MOL
InChI Key UNPXDSIEMNAWQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.95
ALogP
8
HBA
3
HBD
100.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O3
MW 462.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.12 6.12 759.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 759.0 nM 6.12 Antimalarial activity against Plasmodium falciparum 3D7 by high throughput scree... 27668758

Literature References

PubMed DOI Target Context # Activities
27668758 10.1016/j.ejmech.2016.08.055 Plasmodium falciparum 1
27668758 10.1016/j.ejmech.2016.08.055 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine