Compound Detail
CHEMBL4084480
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C/C(=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O)CCO
Basic Information
| ChEMBL ID | CHEMBL4084480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKDKGLNKTMDNHY-URISWADMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
-0.38
ALogP
8
HBA
6
HBD
179.7
PSA (Ų)
0.11
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | EC50 | = | 13000.0 | nM | 4.89 | Binding affinity to Fe3+ assessed as formation of Fe3+-compound complex incubate... | 32058711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32058711 | 10.1021/acs.jnatprod.9b00698 | No relevant target | 3 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | No relevant target | 2 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | Pseudomonas aeruginosa | 1 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | Candida albicans | 1 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | NCI-H460 | 1 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | SW-620 | 1 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | KB 3-1 | 1 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | Escherichia coli | 1 |
| 28058837 | 10.1021/acs.jnatprod.6b00889 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine