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Compound Detail

CHEMBL5630614

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Oc1ccccc1C(c1ccc(F)c(F)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630614
Phase Preclinical
Structure Type MOL
InChI Key VBYITYHKLOIIBW-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

465.9
MW (Da)
5.78
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClF2N3O
MW 465.93
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.38

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 6.055 740.0 2
Falcipain 2
CHEMBL5800
 IC50 5.41 5.41 3900.0 1
Falcipain-3
CHEMBL1250373
 IC50 5.31 5.31 4900.0 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 = 1050.0 nM 5.98 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 37321109
Falcipain 2 IC50 = 3900.0 nM 5.41 Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... 37321109
Falcipain-3 IC50 = 4900.0 nM 5.31 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 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