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Compound Detail

CHEMBL5630854

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COc1cccc(C(c2ccc(F)c(F)c2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630854
Phase Preclinical
Structure Type MOL
InChI Key JGTFWWPLHZHFAB-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
5.79
ALogP
5
HBA
1
HBD
48.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24ClF2N3O2
MW 495.96
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.88 5.865 1310.0 2
Falcipain 2
CHEMBL5800
 IC50 4.98 4.98 10400.0 1
Falcipain-3
CHEMBL1250373
 IC50 4.97 4.97 10800.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 17940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1310.0 nM 5.88 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 37321109
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 37321109
Falcipain 2 IC50 = 10400.0 nM 4.98 Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... 37321109
Falcipain-3 IC50 = 10800.0 nM 4.97 Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincu... 37321109
Unchecked IC50 = 17940.0 nM 4.75 Cytotoxicity against human A5489 cells incubated for 24 hrs by MTT assay 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