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Compound Detail

CHEMBL3134093

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CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccccc1)c1ccccc1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3134093
Phase Preclinical
Structure Type MOL
InChI Key DSRISRHCDDTNLC-DQRAZIAOSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.38
ALogP
4
HBA
3
HBD
87.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O3S
MW 419.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

EC50 5 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.96 6.915 109.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 5.84 5.84 1440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 109.0 nM 6.96 Antiprotozoal activity against Plasmodium falciparum D6 assessed as growth inhib... 24910766
Plasmodium falciparum EC50 = 118.0 nM 6.93 Antiprotozoal activity against chloroquine/mefloquine/pyrimethamine-resistant Pl... 24910766
Plasmodium falciparum EC50 = 117.0 nM 6.93 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum C2B a... 24910766
Plasmodium falciparum EC50 = 143.0 nM 6.84 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 as... 24910766
Trypanosoma brucei EC50 = 1440.0 nM 5.84 Antiprotozoal activity against Trypanosoma brucei 427 assessed as growth inhibit... 24910766

Literature References

PubMed DOI Target Context # Activities
24910766 10.1039/c4md00045e Plasmodium falciparum 4
24910766 10.1039/c4md00045e Leishmania major 2
24910766 10.1039/c4md00045e ADMET 1
24910766 10.1039/c4md00045e HepG2 1
24910766 10.1039/c4md00045e Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine