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Compound Detail

CHEMBL404938

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NC(=S)N/N=C(/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404938
Phase Preclinical
Structure Type MOL
InChI Key ONATVUQYXQRQNA-QTGMJVSOSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.96
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F3N3S
MW 349.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.17

Activity Summary

EC50 5 meas. best 5.6
IC50 4 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.54 6.35 29.0 2
Procathepsin L
CHEMBL3837
 IC50 7.09 7.09 81.0 1
Cathepsin B
CHEMBL4072
 IC50 5.77 5.77 1700.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 5.6 5.6 2500.0 1
Plasmodium falciparum
CHEMBL364
 EC50 4.52 4.52 30000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 29.0 nM 7.54 Inhibition of Trypanosoma brucei rhodesain 18420405
Procathepsin L IC50 = 81.0 nM 7.09 Inhibition of human cathepsin L 18420405
Cathepsin B IC50 = 1700.0 nM 5.77 Inhibition of human cathepsin B 18420405
Trypanosoma brucei EC50 = 2500.0 nM 5.6 Antitrypanosomal activity against Trypanosoma brucei 18420405
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of Trypanosoma brucei cathepsin B 18420405
Plasmodium falciparum EC50 = 30000.0 nM 4.52 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 19447616
Plasmodium falciparum EC50 = 30000.0 nM 4.52 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 19447616
Plasmodium falciparum EC50 = 30000.0 nM 4.52 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 19447616
Plasmodium falciparum EC50 = 30000.0 nM 4.52 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 19447616

Literature References

PubMed DOI Target Context # Activities
19447616 10.1016/j.bmcl.2009.04.142 Plasmodium falciparum 4
18420405 10.1016/j.bmcl.2008.03.083 Unchecked 2
18420405 10.1016/j.bmcl.2008.03.083 Trypanosoma brucei 1
18420405 10.1016/j.bmcl.2008.03.083 Procathepsin L 1
18420405 10.1016/j.bmcl.2008.03.083 Cathepsin B 1
18420405 10.1016/j.bmcl.2008.03.083 ADMET 1

Data from ChEMBL 36 via Core Engine