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

CHEMBL3298600

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
C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298600
Phase Preclinical
Structure Type MOL
InChI Key LMYMCSKJHUJRMV-UHFFFAOYSA-N
Parent Compound CHEMBL3307158
Active Moiety CHEMBL3307158
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.88
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.84
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 C18H21FIN3O2S
MW 489.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.47

Activity Summary

Ki 3 meas. best 10.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 10.14 10.14 0.1 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 10.0 10.0 0.1 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 9.68 9.68 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 0.073 nM 10.14 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in corte... 24837158
Muscarinic acetylcholine receptor M3 Ki = 0.1 nM 10.0 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in subma... 24837158
Muscarinic acetylcholine receptor M2 Ki = 0.21 nM 9.68 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart 24837158

Literature References

PubMed DOI Target Context # Activities
24837158 10.1016/j.bmc.2014.04.031 Muscarinic acetylcholine receptor M1 1
24837158 10.1016/j.bmc.2014.04.031 Muscarinic acetylcholine receptor M2 1
24837158 10.1016/j.bmc.2014.04.031 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine