Compound Detail
CHEMBL3609031
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CC[C@H](C)[C@@H]1NC(=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)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3609031 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AAVNWPCABSDFAJ-SCYOSRLSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
4036.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 1 CHEMBL2309 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Potassium voltage-gated channel subfamily A member 3 CHEMBL4633 | IC50 | 8.09 | 7.78 | 8.2 | 2 |
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 | = | 1.8 | nM | 8.74 | Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibit... | 26288216 |
| Potassium voltage-gated channel subfamily A member 3 | IC50 | = | 8.16 | nM | 8.09 | Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thap... | 26288216 |
| Potassium voltage-gated channel subfamily A member 3 | IC50 | = | 34.0 | nM | 7.47 | 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 |
Data from ChEMBL 36 via Core Engine