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Compound Detail

CHEMBL3298599

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C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(Cl)c3)(CC1)CC2.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298599
Phase Preclinical
Structure Type MOL
InChI Key KYKFXCDWPHLYBD-UHFFFAOYSA-N
Parent Compound CHEMBL3307130
Active Moiety CHEMBL3307130
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
4.39
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.81
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 C18H21ClIN3O2S
MW 505.81
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.51

Activity Summary

Ki 3 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 10.39 10.39 0.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 10.31 10.31 0.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 10.28 10.28 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 0.041 nM 10.39 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in corte... 24837158
Muscarinic acetylcholine receptor M3 Ki = 0.049 nM 10.31 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in subma... 24837158
Muscarinic acetylcholine receptor M2 Ki = 0.053 nM 10.28 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 Rattus norvegicus 4
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