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Compound Detail

CHEMBL1203014

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C(#C[C@@H]1CCCN1)CN1CCCC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1203014
Phase Preclinical
Structure Type MOL
InChI Key GMVWWLUPOBLJDV-IDMXKUIJSA-N
Parent Compound CHEMBL108306
Active Moiety CHEMBL108306
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

178.3
MW (Da)
0.84
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H20Cl2N2
MW 251.20
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.36

Activity Summary

Ki 5 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.81 5.588 1550.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 1550.0 nM 5.81 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Muscarinic acetylcholine receptor Ki = 2080.0 nM 5.68 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Muscarinic acetylcholine receptor Ki = 2220.0 nM 5.65 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 2800.0 nM 5.55 Binding activity against Muscarinic acetylcholine receptor in rat cortex, using ... 2258905
Muscarinic acetylcholine receptor Ki = 5670.0 nM 5.25 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905

Literature References

PubMed DOI Target Context # Activities
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor 5
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor M1 2
2258905 10.1021/jm00174a015 Muscarinic receptor M1 and M2 1
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine