Compound Detail
CHEMBL511283
NEPETICIN Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL511283 |
| Name | NEPETICIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTOJWRKUTVFORP-KOQKRDFYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
458.7
MW (Da)
5.97
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 10400.0 | nM | 4.98 | Antiviral activity against HIV1 NL4.3-Ren infected in human MT2 cells assessed a... | 25927586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25927586 | 10.1021/np501025r | Human immunodeficiency virus 1 | 2 |
| 16038541 | 10.1021/np058016w | Vero | 1 |
| 25927586 | 10.1021/np501025r | Unchecked | 1 |
| 25927586 | 10.1021/np501025r | MT2 | 1 |
| 16038541 | 10.1021/np058016w | Bacillus cereus | 1 |
| 16038541 | 10.1021/np058016w | Bacillus subtilis | 1 |
| 16038541 | 10.1021/np058016w | Enterococcus faecalis | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus saprophyticus | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus epidermidis | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus aureus | 1 |
| 16038541 | 10.1021/np058016w | Bacillus pumilus | 1 |
| 16038541 | 10.1021/np058016w | HEp-2 | 1 |
| 16038541 | 10.1021/np058016w | HeLa | 1 |
| 16038541 | 10.1021/np058016w | Candida albicans | 1 |
| 16038541 | 10.1021/np058016w | Pseudomonas aeruginosa | 1 |
| 16038541 | 10.1021/np058016w | Salmonella | 1 |
| 16038541 | 10.1021/np058016w | Proteus mirabilis | 1 |
| 16038541 | 10.1021/np058016w | Escherichia coli | 1 |
| 16038541 | 10.1021/np058016w | Mycolicibacterium smegmatis | 1 |
| 16038541 | 10.1021/np058016w | Priestia megaterium | 1 |
Data from ChEMBL 36 via Core Engine