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Compound Detail

CHEMBL167223

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CC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167223
Phase Preclinical
Structure Type MOL
InChI Key RPUXCIYWJSVFFV-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

326.9
MW (Da)
4.80
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN2
MW 326.87
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.58

Activity Summary

Ki 6 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 Ki 9.09 9.09 0.8 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.48 7.48 33.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.02 7.02 95.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.82 6.82 151.4 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.48 6.48 331.1 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.14 6.14 724.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 0.8128 nM 9.09 Compound was evaluated for binding affinity towards cloned human histamine H1 re... 12593665
Muscarinic acetylcholine receptor M2 Ki = 33.11 nM 7.48 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stabl... 12593665
Muscarinic acetylcholine receptor M3 Ki = 95.5 nM 7.02 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stabl... 12593665
Muscarinic acetylcholine receptor M1 Ki = 151.36 nM 6.82 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stabl... 12593665
Muscarinic acetylcholine receptor M4 Ki = 331.13 nM 6.48 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stabl... 12593665
Muscarinic acetylcholine receptor M5 Ki = 724.44 nM 6.14 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stabl... 12593665

Literature References

PubMed DOI Target Context # Activities
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M1 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M2 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M3 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M4 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M5 1
12593665 10.1021/jm020895l Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine