Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5630817

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630817
Phase Preclinical
Structure Type MOL
InChI Key JEUGPHNXWPYLII-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
6.40
ALogP
5
HBA
1
HBD
48.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23ClF3N3O2
MW 513.95
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.13 6.02 740.0 2
Falcipain-3
CHEMBL1250373
 IC50 5.33 5.33 4700.0 1
Falcipain 2
CHEMBL5800
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 740.0 nM 6.13 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 37321109
Plasmodium falciparum IC50 = 1240.0 nM 5.91 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 37321109
Falcipain-3 IC50 = 4700.0 nM 5.33 Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincu... 37321109
Falcipain 2 IC50 = 4800.0 nM 5.32 Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... 37321109

Literature References

PubMed DOI Target Context # Activities
37321109 10.1016/j.ejmech.2023.115564 Plasmodium falciparum 3
37321109 10.1016/j.ejmech.2023.115564 Falcipain 2 1
37321109 10.1016/j.ejmech.2023.115564 Falcipain-3 1
37321109 10.1016/j.ejmech.2023.115564 ADMET 1
37321109 10.1016/j.ejmech.2023.115564 Unchecked 1
37321109 10.1016/j.ejmech.2023.115564 Erythrocyte 1

Data from ChEMBL 36 via Core Engine