Compound Detail
CHEMBL4299737
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CC[C@@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)C(C)C)[C@H](C)CC)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4299737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDIKNCYRLRVHGL-WMBAPDMFSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
6540.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Clavibacter michiganensis CHEMBL613849 | EC50 | 7.52 | 7.52 | 30.0 | 2 |
| Botrytis cinerea CHEMBL612399 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Plectosphaerella cucumerina CHEMBL613856 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Xanthomonas campestris CHEMBL612276 | EC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Sinorhizobium meliloti CHEMBL612603 | EC50 | 5.68 | 5.68 | 2070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Clavibacter michiganensis | EC50 | = | 30.0 | nM | 7.52 | Antibacterial activity against Clavibacter michiganensis | 16420028 |
| Clavibacter michiganensis | EC50 | = | 30.0 | nM | 7.52 | Antibacterial activity against Clavibacter michiganensis | 16420028 |
| Botrytis cinerea | EC50 | = | 80.0 | nM | 7.1 | Antifungal activity against Botrytis cinerea | 16420028 |
| Plectosphaerella cucumerina | EC50 | = | 160.0 | nM | 6.8 | Antifungal activity against Plectosphaerella cucumerina | 16420028 |
| Xanthomonas campestris | EC50 | = | 1030.0 | nM | 5.99 | Antibacterial activity against Xanthomonas campestris | 16420028 |
| Sinorhizobium meliloti | EC50 | = | 2070.0 | nM | 5.68 | Antibacterial activity against Rhizobium meliloti | 16420028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420028 | 10.1021/jm050882i | Clavibacter michiganensis | 2 |
| 16420028 | 10.1021/jm050882i | Plectosphaerella cucumerina | 1 |
| 16420028 | 10.1021/jm050882i | Botrytis cinerea | 1 |
| 16420028 | 10.1021/jm050882i | Xanthomonas campestris | 1 |
| 16420028 | 10.1021/jm050882i | Sinorhizobium meliloti | 1 |
Data from ChEMBL 36 via Core Engine