Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL344327

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C1=C(c2cc3ccccc3s2)C2CCN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344327
Phase Preclinical
Structure Type MOL
InChI Key SFSDXYWNODMHCY-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

241.4
MW (Da)
3.97
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15NS
MW 241.36
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.65

Activity Summary

IC50 5 meas. best 5.92
Ki 4 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.09 7.09 81.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.57 6.57 270.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Ki 6.38 6.38 420.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 6.26 6.26 550.0 1
Leishmania donovani
CHEMBL367
 IC50 5.92 5.92 1200.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.25 5.25 5600.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.92 4.92 12000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.19 4.19 64200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 81.0 nM 7.09 Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M2 Ki = 270.0 nM 6.57 Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M3 Ki = 420.0 nM 6.38 Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 550.0 nM 6.26 Binding affinity for muscarinic acetylcholine receptor by measuring displacement... 7853341
Leishmania donovani IC50 = 1200.0 nM 5.92 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amast... 17709461
Trypanosoma brucei rhodesiense IC50 = 5600.0 nM 5.25 Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 bloodstrea... 17709461
Plasmodium falciparum IC50 = 12000.0 nM 4.92 Antiplasmodial activity after 48 hrs against chloroquine and pyrimethamine-resis... 17709461
Trypanosoma cruzi IC50 = 64200.0 nM 4.19 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen ... 17709461

Literature References

PubMed DOI Target Context # Activities
17709461 10.1128/aac.00205-07 Leishmania amazonensis 7
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor 2
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M1 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M2 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M3 1
17709461 10.1128/aac.00205-07 Plasmodium falciparum 1
17709461 10.1128/aac.00205-07 Trypanosoma brucei rhodesiense 1
17709461 10.1128/aac.00205-07 Trypanosoma cruzi 1
17709461 10.1128/aac.00205-07 L6 1
17709461 10.1128/aac.00205-07 Leishmania donovani 1
17709461 10.1128/aac.00205-07 Squalene synthase 1
17709461 10.1128/aac.00205-07 Farnesyltransferase, putative 1

Data from ChEMBL 36 via Core Engine