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Compound Detail

CHEMBL1493369

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C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1493369
Phase Preclinical
Structure Type MOL
InChI Key MVMQESMQSYOVGV-OAHLLOKOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.15
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2
MW 292.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.30

Activity Summary

Ki 6 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.52 7.52 30.2 1
Histamine H1 receptor
CHEMBL231
 Ki 7.16 7.16 69.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.86 6.86 138.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.72 6.72 190.6 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.53 6.53 295.1 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.12 6.12 758.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 30.2 nM 7.52 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stabl... 12593665
Histamine H1 receptor Ki = 69.18 nM 7.16 Compound was evaluated for binding affinity towards cloned human histamine H1 re... 12593665
Muscarinic acetylcholine receptor M3 Ki = 138.04 nM 6.86 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stabl... 12593665
Muscarinic acetylcholine receptor M1 Ki = 190.55 nM 6.72 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stabl... 12593665
Muscarinic acetylcholine receptor M4 Ki = 295.12 nM 6.53 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stabl... 12593665
Muscarinic acetylcholine receptor M5 Ki = 758.58 nM 6.12 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stabl... 12593665

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
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