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Compound Detail

CHEMBL3426254

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CC(C)(C)c1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426254
Phase Preclinical
Structure Type MOL
InChI Key KKRONKCUGVKNEM-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
4.98
ALogP
6
HBA
1
HBD
90.9
PSA (Ų)
0.44
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 C22H21BrN4O2S
MW 485.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

IC50 4 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.08 5.07 8356.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8360.0 nM 5.08 Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a... 26005918
Plasmodium falciparum IC50 = 8356.03 nM 5.08 Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a... 26005918
Plasmodium falciparum IC50 = 8740.0 nM 5.06 Antiplasmodial activity against Plasmodium falciparum W2 infected in human RBC a... 26005918
Plasmodium falciparum IC50 = 8749.84 nM 5.06 Antiplasmodial activity against Plasmodium falciparum W2 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 LLC-PK1 1
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 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