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Compound Detail

CHEMBL545853

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CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545853
Phase Preclinical
Structure Type MOL
InChI Key UNZVQFYBJFBZQU-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.02
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O2S
MW 449.62
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

IC50 11 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.66 6.14 220.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.09 5.825 820.0 4
Schistosoma mansoni
CHEMBL612893
 IC50 5.58 5.55 2600.0 2
Plasmodium berghei
CHEMBL612653
 IC50 5.34 5.34 4550.0 1
HeLa
CHEMBL399
 IC50 4.89 4.89 13000.0 1
Unchecked
CHEMBL612545
 IC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 220.0 nM 6.66 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Plasmodium falciparum IC50 = 820.0 nM 6.09 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) -
Plasmodium falciparum IC50 = 1420.0 nM 5.85 Antimalarial activity: Gametocytes Plasmodium falciparum NF54 Gametocytes Stage ... -
Plasmodium falciparum IC50 = 2060.0 nM 5.69 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) -
Plasmodium falciparum IC50 = 2140.0 nM 5.67 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) -
Trypanosoma brucei brucei IC50 = 2380.0 nM 5.62 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Schistosoma mansoni IC50 = 2600.0 nM 5.58 Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... 33479649
Schistosoma mansoni IC50 = 3000.0 nM 5.52 Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... 33479649
Plasmodium berghei IC50 = 4550.0 nM 5.34 Antimalarial activity: Liver Stage Plasmodium berghei sporozoite Luciferase assa... -
HeLa IC50 = 13000.0 nM 4.89 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 30647879
Unchecked IC50 = 21800.0 nM 4.66 Inhibition of recombinant Schistosoma mansoni ALDH312 expressed in baculovirus S... 36948075

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Plasmodium falciparum 5
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 3
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
- 10.6019/CHEMBL3832761 Plasmodium berghei 2
- 10.6019/CHEMBL3832761 HepG2 2
36948075 10.1016/j.ejmech.2023.115179 Unchecked 2
36948075 10.1016/j.ejmech.2023.115179 Aldehyde dehydrogenase, mitochondrial 1
33479649 10.1039/D0MD00062K Schistosoma haematobium 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 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 Unchecked 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1

Data from ChEMBL 36 via Core Engine