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Compound Detail

CHEMBL352375

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CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352375
Phase Preclinical
Structure Type MOL
InChI Key HBRHULDGKNIFGB-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
5.70
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.64
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2
MW 348.53
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.50

Activity Summary

Ki 17 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.6 7.07 25.1 3
Histamine H1 receptor
CHEMBL231
 Ki 6.66 6.135 218.8 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.13 5.7133 741.3 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.13 5.7233 741.3 3
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.66 5.2933 2187.8 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.65 5.24 2238.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 25.12 nM 7.6 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stabl... 12593665
Muscarinic acetylcholine receptor M2 Ki = 42.66 nM 7.37 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stabl... 12593665
Histamine H1 receptor Ki = 218.78 nM 6.66 Compound was evaluated for binding affinity towards cloned human histamine H1 re... 12593665
Muscarinic acetylcholine receptor M2 Ki = 575.44 nM 6.24 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stabl... 12593665
Muscarinic acetylcholine receptor M1 Ki = 741.31 nM 6.13 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stabl... 12593665
Muscarinic acetylcholine receptor M4 Ki = 741.31 nM 6.13 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stabl... 12593665
Muscarinic acetylcholine receptor M1 Ki = 1548.82 nM 5.81 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stabl... 12593665
Muscarinic acetylcholine receptor M4 Ki = 1778.28 nM 5.75 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stabl... 12593665
Muscarinic acetylcholine receptor M5 Ki = 2187.76 nM 5.66 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stabl... 12593665
Muscarinic acetylcholine receptor M3 Ki = 2238.72 nM 5.65 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stabl... 12593665
Histamine H1 receptor Ki = 2454.71 nM 5.61 Compound was evaluated for binding affinity towards cloned human histamine H1 re... 12593665
Muscarinic acetylcholine receptor M3 Ki = 4073.8 nM 5.39 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stabl... 12593665
Muscarinic acetylcholine receptor M5 Ki = 5128.61 nM 5.29 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stabl... 12593665
Muscarinic acetylcholine receptor M4 Ki = 5495.41 nM 5.26 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stabl... 12593665
Muscarinic acetylcholine receptor M1 Ki = 5888.44 nM 5.23 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stabl... 12593665
Muscarinic acetylcholine receptor M5 Ki = 11748.98 nM 4.93 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stabl... 12593665
Muscarinic acetylcholine receptor M3 Ki = 20892.96 nM 4.68 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stabl... 12593665

Literature References

PubMed DOI Target Context # Activities
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M1 3
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M2 3
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M3 3
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M4 3
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M5 3
12593665 10.1021/jm020895l Histamine H1 receptor 2

Data from ChEMBL 36 via Core Engine