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Compound Detail

CHEMBL3416951

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Cc1ccc(-c2cc3nc(NC(C)(C)C)[nH]c(=O)c3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416951
Phase Preclinical
Structure Type MOL
InChI Key CSUDBZWWOWBKQX-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
4.17
ALogP
4
HBA
2
HBD
57.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3OS
MW 313.43
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.39

Activity Summary

IC50 4 meas. best 6.85
EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.85 6.75 140.0 3
Plasmodium falciparum
CHEMBL364
 EC50 6.7 6.7 200.0 1
Plasmodium berghei
CHEMBL612653
 EC50 4.61 4.61 24300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 140.0 nM 6.85 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 25791675
Plasmodium falciparum EC50 = 200.0 nM 6.7 Antiplasmodial activity against blood stage Plasmodium falciparum K1 assessed as... 36680984
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiplasmodial activity against multi-drug resistant Plasmodium falciparum K1 in... 25791675
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiplasmodial activity against multi-drug resistant Plasmodium falciparum K1 in... 25791675
Plasmodium berghei EC50 = 24300.0 nM 4.61 Antimalarial activity against hepatic stage of Plasmodium berghei sporozoites GF... 36680984

Literature References

PubMed DOI Target Context # Activities
25791675 10.1016/j.ejmech.2015.03.011 Plasmodium falciparum 4
25791675 10.1016/j.ejmech.2015.03.011 Unchecked 4
25791675 10.1016/j.ejmech.2015.03.011 Salmonella typhimurium 4
35872545 10.1016/j.ejmech.2022.114619 ADMET 3
25791675 10.1016/j.ejmech.2015.03.011 CHO 1
25791675 10.1016/j.ejmech.2015.03.011 HepG2 1
25791675 10.1016/j.ejmech.2015.03.011 Leishmania donovani 1
25791675 10.1016/j.ejmech.2015.03.011 Toxoplasma gondii 1
25791675 10.1016/j.ejmech.2015.03.011 ADMET 1
35872545 10.1016/j.ejmech.2022.114619 No relevant target 1
36680984 10.1016/j.ejmech.2023.115115 Plasmodium falciparum 1
36680984 10.1016/j.ejmech.2023.115115 Plasmodium berghei 1
36680984 10.1016/j.ejmech.2023.115115 Hepatocyte 1
36680984 10.1016/j.ejmech.2023.115115 ADMET 1

Data from ChEMBL 36 via Core Engine