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Compound Detail

CHEMBL3426261

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N#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426261
Phase Preclinical
Structure Type MOL
InChI Key KIFMGSMLZGCTRJ-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.79
ALogP
7
HBA
1
HBD
114.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13N5O2S
MW 375.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

IC50 4 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.05 5.005 8974.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8980.0 nM 5.05 Antiplasmodial activity against Plasmodium falciparum W2 infected in human RBC a... 26005918
Plasmodium falciparum IC50 = 8974.29 nM 5.05 Antiplasmodial activity against Plasmodium falciparum W2 infected in human RBC a... 26005918
Plasmodium falciparum IC50 = 10960.0 nM 4.96 Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a... 26005918
Plasmodium falciparum IC50 = 10964.78 nM 4.96 Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a... 26005918

Literature References

PubMed DOI Target Context # Activities
26005918 10.1016/j.ejmech.2015.05.020 Unchecked 4
26005918 10.1016/j.ejmech.2015.05.020 Plasmodium falciparum 4
26005918 10.1016/j.ejmech.2015.05.020 KB 1
26005918 10.1016/j.ejmech.2015.05.020 SK-MEL 1
26005918 10.1016/j.ejmech.2015.05.020 SK-OV-3 1
26005918 10.1016/j.ejmech.2015.05.020 BT-549 1
26005918 10.1016/j.ejmech.2015.05.020 LLC-PK1 1
26005918 10.1016/j.ejmech.2015.05.020 Vero 1
26005918 10.1016/j.ejmech.2015.05.020 No relevant target 1
26048785 10.1016/j.bmcl.2015.05.034 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
26048785 10.1016/j.bmcl.2015.05.034 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine