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Compound Detail

CHEMBL2115494

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COC(=O)[C@H]1CC2NC1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115494
Phase Preclinical
Structure Type MOL
InChI Key RBNCUEUQSXNQHU-UMULYZNJSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

185.2
MW (Da)
-0.34
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.55
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 C9H15NO3
MW 185.22
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 1.68

Activity Summary

Ki 6 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.4 5.4 4000.0 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 4.92 4.92 12000.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 4.75 4.75 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4000.0 nM 5.4 The compound was evaluated for percentage inhibition of binding of [3H]- nicotin... 9622546
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4000.0 nM 5.4 Inhibition of binding of [3H]nicotine to Nicotinic acetylcholine receptor alpha4... 9622546
Muscarinic acetylcholine receptor M2 Ki = 12000.0 nM 4.92 Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ... 9622546
Muscarinic acetylcholine receptor M2 Ki = 12000.0 nM 4.92 Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine... 9622546
Muscarinic acetylcholine receptor M1 Ki = 18000.0 nM 4.75 Affinity versus [3H]oxotremorine M (agonist) binding to Muscarinic acetylcholine... 9622546
Muscarinic acetylcholine receptor M1 Ki = 18000.0 nM 4.75 Inhibition of binding of [3H]oxotremorine M to Muscarinic acetylcholine receptor... 9622546

Literature References

PubMed DOI Target Context # Activities
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M1 7
9622546 10.1021/jm9705115 Neuronal acetylcholine receptor; alpha4/beta2 2
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M2 2
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M3 2
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M4 2

Data from ChEMBL 36 via Core Engine