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

CHEMBL503735

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
O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503735
Phase Preclinical
Structure Type MOL
InChI Key MIAQTWNDRFRVOQ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

339.7
MW (Da)
4.09
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9ClF3NO2
MW 339.70
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.21

Activity Summary

EC50 8 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 5.68 5.68 2100.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 5.66 5.655 2200.0 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 EC50 5.55 5.55 2800.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 EC50 5.5 5.5 3200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M5 EC50 = 2110.0 nM 5.68 Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing G... 19438238
Muscarinic acetylcholine receptor M5 EC50 = 2100.0 nM 5.68 Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimu... 20004578
Muscarinic acetylcholine receptor M3 EC50 = 2200.0 nM 5.66 Agonist activity at human muscarinic M3 expressed in CHO cells assessed as stimu... 20004578
Muscarinic acetylcholine receptor M3 EC50 = 2220.0 nM 5.65 Activation of human muscarinic M3 receptor expressed in CHO cells coexpressing G... 19438238
Muscarinic acetylcholine receptor M2 EC50 = 2840.0 nM 5.55 Activation of rat muscarinic M2 receptor expressed in CHO cells co-expressing ch... 19438238
Muscarinic acetylcholine receptor M2 EC50 = 2800.0 nM 5.55 Agonist activity at rat muscarinic M2 expressed in CHO cells assessed as stimula... 20004578
Muscarinic acetylcholine receptor M1 EC50 = 3200.0 nM 5.5 Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq... 19438238
Muscarinic acetylcholine receptor M1 EC50 = 3200.0 nM 5.5 Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimula... 20004578

Literature References

PubMed DOI Target Context # Activities
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M1 2
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M5 2
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M2 2
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M3 2
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M4 1
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M1 1
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M2 1
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M3 1
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M4 1
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M5 1
20004578 10.1016/j.bmcl.2009.11.089 ADMET 1

Data from ChEMBL 36 via Core Engine