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Compound Detail

CHEMBL294649

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Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294649
Phase Preclinical
Structure Type MOL
InChI Key ZNAPADWWBWFMCQ-HNNXBMFYSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
1.57
ALogP
4
HBA
1
HBD
54.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O2
MW 311.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.59

Activity Summary

Ki 11 meas. best 9.6
EC50 1 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.6 9.6 0.3 1
Rattus norvegicus
CHEMBL376
 EC50 7.45 7.45 35.5 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 6.6 6.6 251.2 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.5 5.5 3162.3 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.1 5.1 7943.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.0 5.0 10000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 4.9 4.9 12589.2 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 4.8 4.8 15848.9 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 4.6 4.6 25118.9 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 4.4 4.4 39810.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 4.3 4.3 50118.7 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.3 4.3 50118.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 0.2512 nM 9.6 Binding affinity against 5-Hydroxytryptamine 3 receptor -
Rattus norvegicus EC50 = 35.48 nM 7.45 Tested for effective concentration against 5-HT mediated depolarization of isola... -
5-hydroxytryptamine receptor 4 Ki = 251.19 nM 6.6 Binding affinity against 5-hydroxytryptamine 4 receptor -
Alpha-2B adrenergic receptor Ki = 3162.28 nM 5.5 Binding affinity against Alpha-2B adrenergic receptor -
Alpha-2A adrenergic receptor Ki = 7943.28 nM 5.1 Binding affinity against Alpha-2A adrenergic receptor -
Muscarinic acetylcholine receptor M1 Ki = 10000.0 nM 5.0 Binding affinity against Muscarinic M1 receptor -
5-hydroxytryptamine receptor 2A Ki = 12589.25 nM 4.9 Binding affinity against 5-Hydroxytryptamine 2A receptor -
5-hydroxytryptamine receptor 2C Ki = 15848.93 nM 4.8 Binding affinity against 5-hydroxytryptamine 2C receptor -
Muscarinic acetylcholine receptor M4 Ki = 25118.86 nM 4.6 Binding affinity against Muscarinic acetylcholine receptor M4 -
5-hydroxytryptamine receptor 1D Ki = 39810.72 nM 4.4 Binding affinity against 5-Hydroxytryptamine 1D receptor -
Muscarinic acetylcholine receptor M2 Ki = 50118.72 nM 4.3 Binding affinity against Muscarinic M2 receptor -
Muscarinic acetylcholine receptor M3 Ki = 50118.72 nM 4.3 Binding affinity against Muscarinic M3 receptor -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00308-G Serotonin 3 (5-HT3) receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1016/0960-894X(95)00308-G Rattus norvegicus 2
- 10.1016/0960-894X(95)00308-G Beta-1 adrenergic receptor 1
- 10.1016/0960-894X(95)00308-G Muscarinic acetylcholine receptor M4 1
- 10.1016/0960-894X(95)00308-G Muscarinic acetylcholine receptor M3 1
- 10.1016/0960-894X(95)00308-G Muscarinic acetylcholine receptor M2 1
- 10.1016/0960-894X(95)00308-G Muscarinic acetylcholine receptor M1 1
- 10.1016/0960-894X(95)00308-G D(2) dopamine receptor 1
- 10.1016/0960-894X(95)00308-G D(1A) dopamine receptor 1
- 10.1016/0960-894X(95)00308-G Beta-2 adrenergic receptor 1
- 10.1016/0960-894X(95)00308-G 5-hydroxytryptamine receptor 1A 1
- 10.1016/0960-894X(95)00308-G Alpha-2B adrenergic receptor 1
- 10.1016/0960-894X(95)00308-G Alpha-2A adrenergic receptor 1
- 10.1016/0960-894X(95)00308-G Alpha-1B adrenergic receptor 1
- 10.1016/0960-894X(95)00308-G Alpha-1A adrenergic receptor 1
- 10.1016/0960-894X(95)00308-G 5-hydroxytryptamine receptor 4 1
- 10.1016/0960-894X(95)00308-G 5-hydroxytryptamine receptor 2C 1
- 10.1016/0960-894X(95)00308-G 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine