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Compound Detail

CHEMBL393580

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CCCCN(CCCC)c1c(C#N)cc(S(=O)(=O)Nc2ccccc2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393580
Phase Preclinical
Structure Type MOL
InChI Key RBSANZKTNQQZIF-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.64
ALogP
5
HBA
1
HBD
97.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O2S
MW 410.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.40

Activity Summary

IC50 11 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.62 6.6 240.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.58 6.2425 260.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 6.09 6.09 820.0 1
Leishmania donovani
CHEMBL367
 IC50 5.36 5.36 4400.0 1
Unchecked
CHEMBL612545
 IC50 5.18 5.18 6600.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.87 4.87 13630.0 1
Vero
CHEMBL391
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 240.0 nM 6.62 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei brucei IC50 = 260.0 nM 6.58 Growth inhibition against Trypanosoma brucei brucei 17618122
Trypanosoma brucei IC50 = 260.0 nM 6.58 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Trypanosoma brucei brucei IC50 = 260.0 nM 6.58 Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... 30647879
Trypanosoma cruzi IC50 = 820.0 nM 6.09 AntiTrypanosoma cruzi activity IC50 (uM) -
Trypanosoma brucei brucei IC50 = 1200.0 nM 5.92 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei IC50 = 1300.0 nM 5.89 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Leishmania donovani IC50 = 4400.0 nM 5.36 Growth inhibition against Leishmania donovani 17618122
Unchecked IC50 = 6600.0 nM 5.18 Inhibition of Leishmania tarentolae tubulin assembly 17618122
Leishmania infantum IC50 = 13630.0 nM 4.87 AntiLeishmania activity L. infantum (macrophages) IC50 (uM) -
Vero IC50 = 16000.0 nM 4.8 Toxicity against monkey Vero cells 17618122

Literature References

PubMed DOI Target Context # Activities
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 4
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
17618122 10.1016/j.bmc.2007.06.042 Unchecked 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 MRC5 1
17618122 10.1016/j.bmc.2007.06.042 Vero 1
17618122 10.1016/j.bmc.2007.06.042 Trypanosoma brucei brucei 1
17618122 10.1016/j.bmc.2007.06.042 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine