Compound Detail
CHEMBL3609089
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CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3609089 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BCAVQHJGLXITPN-HMILKZLESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
4036.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 1 CHEMBL2309 | IC50 | 10.82 | 10.82 | 0.0 | 1 |
| Potassium voltage-gated channel subfamily A member 3 CHEMBL4633 | IC50 | 10.4 | 9.91 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 1 | IC50 | = | 0.015 | nM | 10.82 | Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibit... | 26288216 |
| Potassium voltage-gated channel subfamily A member 3 | IC50 | = | 0.04 | nM | 10.4 | Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibiti... | 26288216 |
| Potassium voltage-gated channel subfamily A member 3 | IC50 | = | 0.153 | nM | 9.81 | Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thap... | 26288216 |
| Potassium voltage-gated channel subfamily A member 3 | IC50 | = | 0.303 | nM | 9.52 | Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thap... | 26288216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26288216 | 10.1021/acs.jmedchem.5b00495 | Potassium voltage-gated channel subfamily A member 3 | 3 |
| 26288216 | 10.1021/acs.jmedchem.5b00495 | Potassium voltage-gated channel subfamily A member 1 | 1 |
| 26288216 | 10.1021/acs.jmedchem.5b00495 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine