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

CHEMBL5434874

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(c2cnccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434874
Phase Preclinical
Structure Type MOL
InChI Key COIWBQIVVIJLCU-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
3.99
ALogP
6
HBA
1
HBD
61.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N4O2
MW 430.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 5 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.55 5.51 2800.0 2
Falcipain 2
CHEMBL5800
 IC50 5.23 5.23 5900.0 1
Falcipain-3
CHEMBL1250373
 IC50 5.19 5.19 6400.0 1
A549
CHEMBL392
 IC50 4.04 4.04 91790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2800.0 nM 5.55 Antimalarial activity against Plasmodium falciparum 3D7 assessed as reduction in... 38516592
Plasmodium falciparum IC50 = 3390.0 nM 5.47 Antimalarial activity against Plasmodium falciparum W2 assessed as reduction in ... 38516592
Falcipain 2 IC50 = 5900.0 nM 5.23 Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubat... 38516592
Falcipain-3 IC50 = 6400.0 nM 5.19 Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubat... 38516592
A549 IC50 = 91790.0 nM 4.04 Anticancer activity against human A549 cells measured after 24 hrs by MTT assay 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