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Compound Detail

CHEMBL4758877

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CN(C)CCNc1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758877
Phase Preclinical
Structure Type MOL
InChI Key AOIUKRJIEYZLAU-WEVVVXLNSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
6.05
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClF3N3
MW 419.88
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

EC50 5 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.96 7.12 10.9 4
HepG2
CHEMBL395
 EC50 4.95 4.95 11235.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.3 mL.min-1.g-1 Mus musculus
T1/2 1.737 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 10.9 nM 7.96 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 32959656
Plasmodium falciparum EC50 = 16.8 nM 7.78 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 32959656
Plasmodium falciparum EC50 = 393.6 nM 6.41 Antiplasmodial activity against synchronous gametocyte late stage of Plasmodium ... 32959656
Plasmodium falciparum EC50 = 471.5 nM 6.33 Antiplasmodial activity against synchronous gametocyte early stage of Plasmodium... 32959656
HepG2 EC50 = 11235.3 nM 4.95 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 32959656

Literature References

PubMed DOI Target Context # Activities
32959656 10.1021/acs.jmedchem.0c00858 Plasmodium falciparum 10
32959656 10.1021/acs.jmedchem.0c00858 ADMET 7
32959656 10.1021/acs.jmedchem.0c00858 Plasmodium berghei 4
32959656 10.1021/acs.jmedchem.0c00858 Unchecked 2
32959656 10.1021/acs.jmedchem.0c00858 HepG2 1
32959656 10.1021/acs.jmedchem.0c00858 Hemozoin 1

Data from ChEMBL 36 via Core Engine