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Compound Detail

CHEMBL291280

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C[C@@H]1OCC2(CN3CCC2CC3)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291280
Phase Preclinical
Structure Type MOL
InChI Key NUCNXJPAVKOMRW-HNHGDDPOSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
0.84
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17NO2
MW 183.25
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 1.78

Activity Summary

Ki 5 meas. best 7.05
EC50 4 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.05 6.425 90.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.2 5.2 6300.0 1
Cavia porcellus
CHEMBL369
 EC50 4.77 4.49 17000.0 3
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Ki 4.6 4.6 25000.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.56 4.56 27542.3 1
Cavia porcellus
CHEMBL369
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 90.0 nM 7.05 In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of mus... -
Muscarinic acetylcholine receptor M1 Ki = 1575.0 nM 5.8 In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measu... -
Muscarinic acetylcholine receptor M1 Ki = 6300.0 nM 5.2 Compound was evaluated for its binding affinity against muscarinic acetylcholine... 1578479
Cavia porcellus EC50 = 17000.0 nM 4.77 In vitro agonistic activity on isolated guinea pig ileum 1578479
Cavia porcellus EC50 = 19952.62 nM 4.7 Determined for potency (muscarinic agonistic activity) expressed in guinea pig i... 3585909
Muscarinic acetylcholine receptor M3 Ki = 25000.0 nM 4.6 Compound was evaluated for its binding affinity against muscarinic acetylcholine... 1578479
Rattus norvegicus EC50 = 27542.29 nM 4.56 Determined for potency (muscarinic agonistic activity) expressed in superior cer... 3585909
Cavia porcellus Ki = 40000.0 nM 4.4 Compound was evaluated for antagonistic activity against carbachol induced contr... 1578479
Cavia porcellus EC50 = 100000.0 nM 4.0 Determined for potency (muscarinic agonistic activity) expressed in guinea pig i... 3585909

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80537-5 Muscarinic acetylcholine receptor M1 6
3585909 10.1021/jm00389a003 Cavia porcellus 4
1578479 10.1021/jm00087a007 Cavia porcellus 4
3585909 10.1021/jm00389a003 Rattus norvegicus 3
3585909 10.1021/jm00389a003 Muscarinic acetylcholine receptor M2 2
3585909 10.1021/jm00389a003 Muscarinic acetylcholine receptor M1 2
3585909 10.1021/jm00389a003 Muscarinic acetylcholine receptors; M1 & M2 2
1578479 10.1021/jm00087a007 Muscarinic acetylcholine receptor M1 1
1578479 10.1021/jm00087a007 Muscarinic acetylcholine receptor M2 1
1578479 10.1021/jm00087a007 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine