Compound Detail
CHEMBL510275
METHYLLYCACONITINE Enter ChEMBL ID:
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CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL510275 |
| Name | METHYLLYCACONITINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLTANAWLDBYGFU-BVFBBISOSA-N |
7
Targets
63
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
682.8
MW (Da)
2.04
ALogP
11
HBA
2
HBD
144.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 48 meas. best 9.82
IC50 14 meas. best 8.12
EC50 1 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.82 | 8.3737 | 0.1 | 27 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 9.22 | 8.4144 | 0.6 | 9 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 9.0 | 8.5857 | 1.0 | 7 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 8.08 | 8.08 | 8.3 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.05 | 5.7538 | 89.0 | 8 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 6.4 | 6.0167 | 400.0 | 3 |
| Neuronal acetylcholine receptor subunit alpha-10 CHEMBL3461 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.53 | 4.53 | 29512.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17722904 | 10.1021/jm070574f | Unchecked | 39 |
| 17722904 | 10.1021/jm070574f | Neuronal acetylcholine receptor subunit alpha-7 | 10 |
| 20594622 | 10.1016/j.ejmech.2010.05.042 | Unchecked | 4 |
| 17098430 | 10.1016/j.bmc.2006.10.061 | Mus musculus | 3 |
| 10649969 | 10.1021/jm990544f | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 23112103 | 10.1002/ps.3413 | Unchecked | 2 |
| 17722904 | 10.1021/jm070574f | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 17722904 | 10.1021/jm070574f | 5-hydroxytryptamine receptor 3A | 2 |
| 15203153 | 10.1016/j.bmcl.2004.05.001 | Neuronal acetylcholine receptor subunit alpha-10 | 1 |
| 15808471 | 10.1016/j.bmcl.2005.02.045 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 16033252 | 10.1021/jm040219e | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 24050653 | 10.1021/jm401184f | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 16033252 | 10.1021/jm040219e | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 16033252 | 10.1021/jm040219e | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 10465558 | 10.1016/s0960-894x(99)00378-9 | Chromaffin cell neuronal nicotinic acetylcholine receptor | 1 |
| 15050620 | 10.1016/j.bmcl.2004.01.004 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 8941400 | 10.1021/jm9604991 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 12467625 | 10.1016/s0960-894x(02)00849-1 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine