Compound Detail
CHEMBL462996
TREMULACIN Enter ChEMBL ID:
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O=C(O[C@H]1[C@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL462996 |
| Name | TREMULACIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCKCYCDBDYUIGM-LFMHJWGUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
0.42
ALogP
11
HBA
4
HBD
169.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.28 | 4.28 | 52000.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 4.07 | 4.07 | 86000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.06 | 4.06 | 87000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 52000.0 | nM | 4.28 | Antiviral activity against HIV1 | 15104498 |
| Human alphaherpesvirus 2 | EC50 | = | 86000.0 | nM | 4.07 | Antiviral activity against HSV2 | 15104498 |
| Human alphaherpesvirus 1 | EC50 | = | 87000.0 | nM | 4.06 | Antiviral activity against HSV1 | 15104498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15104498 | 10.1021/np034052o | Human alphaherpesvirus 1 | 1 |
| 15104498 | 10.1021/np034052o | Human alphaherpesvirus 2 | 1 |
| 15104498 | 10.1021/np034052o | Human immunodeficiency virus 1 | 1 |
| 18412396 | 10.1021/np800014s | Prostaglandin G/H synthase 2 | 1 |
| 16989539 | 10.1021/np060237u | No relevant target | 1 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513141 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513141 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513141 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513141 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513141 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine