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

CHEMBL5624786

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
COc1ccc(C(c2cccc(OC)c2O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624786
Phase Preclinical
Structure Type MOL
InChI Key SKIKJOIJEMIJMP-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

490.0
MW (Da)
5.52
ALogP
6
HBA
1
HBD
58.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28ClN3O3
MW 490.00
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.86

Activity Summary

IC50 5 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.96 5.77 1090.0 2
Falcipain 2
CHEMBL5800
 IC50 5.15 5.15 7100.0 1
Falcipain-3
CHEMBL1250373
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1090.0 nM 5.96 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 37321109
Plasmodium falciparum IC50 = 2600.0 nM 5.58 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 37321109
Falcipain 2 IC50 = 7100.0 nM 5.15 Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... 37321109
Falcipain-3 IC50 = 7800.0 nM 5.11 Inhibition of Plasmodium falciparum FP3 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 2
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