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Compound Detail

CHEMBL4176036

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COc1cc(NC(C)CCCNC(=O)NNC(=O)NC2CCCCC2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176036
Phase Preclinical
Structure Type MOL
InChI Key FTWPOAUVWBUZQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
3.67
ALogP
5
HBA
5
HBD
116.4
PSA (Ų)
0.32
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 C23H34N6O3
MW 442.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.33 4.33 46300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 46300.0 nM 4.33 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988

Literature References

PubMed DOI Target Context # Activities
29407988 10.1016/j.ejmech.2018.01.062 Plasmodium falciparum 1
29407988 10.1016/j.ejmech.2018.01.062 L6 1
29407988 10.1016/j.ejmech.2018.01.062 Unchecked 1

Data from ChEMBL 36 via Core Engine