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Compound Detail

CHEMBL2092935

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Cl.O=C(N1CCC[C@@H]1C#CCN1CCCC1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2092935
Phase Preclinical
Structure Type MOL
InChI Key RSZOUTXIEFSSEJ-MERQFXBCSA-N
Parent Compound CHEMBL2109967
Active Moiety CHEMBL2109967
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
1.64
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.68
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 C13H18ClF3N2O
MW 310.75
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -1.04

Activity Summary

Ki 5 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 6.85 6.306 140.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 140.0 nM 6.85 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 360.0 nM 6.44 Binding activity against Muscarinic acetylcholine receptor in rat cortex, using ... 2258905
Muscarinic acetylcholine receptor Ki = 440.0 nM 6.36 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 1070.0 nM 5.97 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Muscarinic acetylcholine receptor Ki = 1230.0 nM 5.91 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 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