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Compound Detail

CHEMBL523685

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523685
Phase Preclinical
Structure Type MOL
InChI Key DELLOEULSHGYCG-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

316.1
MW (Da)
3.18
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.80
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 C15H10BrNO2
MW 316.15
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.93

Activity Summary

EC50 12 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 5.39 5.3775 4080.0 4
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.22 5.215 6000.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 EC50 5.22 5.215 6040.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 5.2 5.1925 6380.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M5 EC50 = 4080.0 nM 5.39 Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing G... 19438238
Muscarinic acetylcholine receptor M5 EC50 = 4100.0 nM 5.39 Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimu... 20004578
Muscarinic acetylcholine receptor M5 EC50 = 4100.0 nM 5.39 Positive allosteric modulation activity at muscarinic M5 receptor 22148748
Muscarinic acetylcholine receptor M5 EC50 = 4600.0 nM 5.34 Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells ... 20801651
Muscarinic acetylcholine receptor M1 EC50 = 6040.0 nM 5.22 Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq... 19438238
Muscarinic acetylcholine receptor M1 EC50 = 6000.0 nM 5.22 Positive allosteric modulation activity at muscarinic M1 receptor 22148748
Muscarinic acetylcholine receptor M1 EC50 = 6100.0 nM 5.21 Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimula... 20004578
Muscarinic acetylcholine receptor M1 EC50 = 6100.0 nM 5.21 Positive allosteric modulation of muscarinic M1 receptor expressed in CHO cells ... 20801651
Muscarinic acetylcholine receptor M3 EC50 = 6380.0 nM 5.2 Activation of human muscarinic M3 receptor expressed in CHO cells coexpressing G... 19438238
Muscarinic acetylcholine receptor M3 EC50 = 6400.0 nM 5.19 Agonist activity at human muscarinic M3 expressed in CHO cells assessed as stimu... 20004578
Muscarinic acetylcholine receptor M3 EC50 = 6400.0 nM 5.19 Positive allosteric modulation of muscarinic M3 receptor expressed in CHO cells ... 20801651
Muscarinic acetylcholine receptor M3 EC50 = 6400.0 nM 5.19 Positive allosteric modulation activity at muscarinic M3 receptor 22148748

Literature References

PubMed DOI Target Context # Activities
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M5 4
22148748 10.1021/jm201139r Muscarinic acetylcholine receptor M5 2
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M3 2
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M4 2
22148748 10.1021/jm201139r Muscarinic acetylcholine receptor M3 2
22148748 10.1021/jm201139r Muscarinic acetylcholine receptor M1 2
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M1 2
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M5 1
20801651 10.1016/j.bmcl.2010.08.042 Muscarinic acetylcholine receptor M5 1
20801651 10.1016/j.bmcl.2010.08.042 Muscarinic acetylcholine receptor M4 1
20801651 10.1016/j.bmcl.2010.08.042 Muscarinic acetylcholine receptor M3 1
20801651 10.1016/j.bmcl.2010.08.042 Muscarinic acetylcholine receptor M2 1
20801651 10.1016/j.bmcl.2010.08.042 Muscarinic acetylcholine receptor M1 1
20004578 10.1016/j.bmcl.2009.11.089 ADMET 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 M3 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 M1 1
19438238 10.1021/jm900286j Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine