Compound Detail
CHEMBL4460879
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4460879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRTISZFZZALDJX-VLSRZGDXSA-N |
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
3453.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 14 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462 | IC50 | 8.34 | 8.1867 | 4.6 | 3 |
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 7.69 | 7.485 | 20.3 | 2 |
| Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta CHEMBL3137264 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.28 | 6.07 | 520.0 | 2 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | IC50 | 6.19 | 6.185 | 650.0 | 2 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 5.37 | 5.37 | 4290.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 5.16 | 5.16 | 6930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Unchecked | 9 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Nicotinic acetylcholine receptor alpha9/alpha10 | 3 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha9/alpha10 | 3 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Nicotinic acetylcholine receptor alpha9/alpha10 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Unchecked | 2 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha2/beta2 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha9/alpha10 | 1 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine