Compound Detail
CHEMBL5409922
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CC(C)[C@H](NC(=O)[C@@H]1CSSC[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](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)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](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5409922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSZLRCIREBTJEI-IABCPXIESA-N |
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
3410.9
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta CHEMBL3137264 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
| Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592 | IC50 | 5.52 | 5.52 | 2990.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 5.5 | 5.5 | 3150.0 | 1 |
| Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 5.22 | 5.22 | 6030.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595 | IC50 | 5.08 | 5.08 | 8240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha9/alpha10 | 4 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Nicotinic acetylcholine receptor alpha9/alpha10 | 3 |
| 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 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha3/beta2 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha2/beta2 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha2/beta4 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine