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Compound Detail

CHEMBL5398485

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COc1cccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(c3cnccn3)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398485
Phase Preclinical
Structure Type MOL
InChI Key XSEVQGIMAMQYSW-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.12
ALogP
6
HBA
1
HBD
61.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N4O2
MW 444.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 5 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.52 5.44 3050.0 2
Falcipain 2
CHEMBL5800
 IC50 5.21 5.21 6200.0 1
Falcipain-3
CHEMBL1250373
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3050.0 nM 5.52 Antimalarial activity against Plasmodium falciparum 3D7 assessed as reduction in... 38516592
Plasmodium falciparum IC50 = 4350.0 nM 5.36 Antimalarial activity against Plasmodium falciparum W2 assessed as reduction in ... 38516592
Falcipain 2 IC50 = 6200.0 nM 5.21 Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubat... 38516592
Falcipain-3 IC50 = 6800.0 nM 5.17 Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubat... 38516592

Literature References

PubMed DOI Target Context # Activities
38516592 10.1039/d3md00490b ADMET 4
38516592 10.1039/d3md00490b Plasmodium falciparum 4
38516592 10.1039/d3md00490b Unchecked 2
38516592 10.1039/d3md00490b Falcipain 2 1
38516592 10.1039/d3md00490b Falcipain-3 1
38516592 10.1039/d3md00490b Vero 1
38516592 10.1039/d3md00490b A549 1
38516592 10.1039/d3md00490b Erythrocyte 1

Data from ChEMBL 36 via Core Engine