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Compound Detail

CHEMBL526199

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Cc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526199
Phase Preclinical
Structure Type MOL
InChI Key IDVIVCQPDGJRAJ-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.48
ALogP
5
HBA
2
HBD
102.3
PSA (Ų)
0.74
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 C22H26N4O3S
MW 426.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.17

Activity Summary

IC50 11 meas. best 6.1
EC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.39 6.37 406.0 2
Leishmania donovani
CHEMBL367
 IC50 6.1 5.175 794.3 4
Trypanosoma cruzi
CHEMBL368
 IC50 5.1 5.0667 7943.3 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.1 5.05 7943.3 2
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.8 4.8 15848.9 1
HepG2
CHEMBL395
 IC50 4.1 4.1 79432.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 406.0 nM 6.39 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 446.0 nM 6.35 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Leishmania donovani IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 5011.87 nM 5.3 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Trypanosoma brucei brucei IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma cruzi IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma cruzi IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Leishmania donovani IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma brucei brucei IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Sterol 14-alpha demethylase IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Leishmania donovani IC50 = 50118.72 nM 4.3 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
HepG2 IC50 = 79432.82 nM 4.1 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1

Data from ChEMBL 36 via Core Engine