Compound Detail
CHEMBL4787614
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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4787614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPIMXZAMIJJWLD-VMOUUHTRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
1853.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-B receptor CHEMBL2111463 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 6.44 | 6.44 | 363.0 | 1 |
| Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462 | IC50 | 5.31 | 5.31 | 4901.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-B receptor | IC50 | = | 4.9 | nM | 8.31 | Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with ... | 30358401 |
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 363.0 | nM | 6.44 | Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes asse... | 30358401 |
| Nicotinic acetylcholine receptor alpha9/alpha10 | IC50 | = | 4901.0 | nM | 5.31 | Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assess... | 30358401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Rattus norvegicus | 5 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Unchecked | 4 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | GABA-B receptor | 3 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Neuronal acetylcholine receptor; alpha9/alpha10 | 1 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Nicotinic acetylcholine receptor alpha9/alpha10 | 1 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Neuronal acetylcholine receptor; alpha2/beta4 | 1 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Neuronal acetylcholine receptor; alpha2/beta2 | 1 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 30358401 | 10.1021/acs.jmedchem.8b01343 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine