Compound Detail
CHEMBL1276010
UNDECYLENIC ACID Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1276010 |
| Name | UNDECYLENIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRPZMMHWLSIFAZ-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
4
Known Names
Molecular Properties
184.3
MW (Da)
3.38
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
ATC Classification
D01AE04
undecylenic acid
Level 1: DERMATOLOGICALS
Level 2: ANTIFUNGALS FOR DERMATOLOGICAL USE
D01AE54
undecylenic acid, combinations
Level 1: DERMATOLOGICALS
Level 2: ANTIFUNGALS FOR DERMATOLOGICAL USE
Activity Summary
IC50 8 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cryptococcus neoformans CHEMBL365 | IC50 | 5.57 | 5.085 | 2700.0 | 2 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.19 | 4.19 | 63900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cryptococcus neoformans | IC50 | = | 2700.0 | nM | 5.57 | Antifungal activity against Cryptococcus neoformans ATCC 66031 after 72 hrs by C... | 18458131 |
| Cryptococcus neoformans | IC50 | = | 25300.0 | nM | 4.6 | Antifungal activity against Cryptococcus neoformans ATCC 90113 after 72 hrs by C... | 18458131 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 63900.0 | nM | 4.19 | Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as... | 23956101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18458131 | 10.1128/aac.01297-07 | Candida albicans | 15 |
| 18458131 | 10.1128/aac.01297-07 | Cryptococcus neoformans | 6 |
| 18458131 | 10.1128/aac.01297-07 | Trichophyton mentagrophytes | 6 |
| 18458131 | 10.1128/aac.01297-07 | Trichophyton rubrum | 6 |
| 18458131 | 10.1128/aac.01297-07 | Pichia kudriavzevii | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Thromboxane A2 receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prostaglandin G/H synthase 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | D(1A) dopamine receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 18458131 | 10.1128/aac.01297-07 | Aspergillus fumigatus | 2 |
| 18458131 | 10.1128/aac.01297-07 | Aspergillus niger | 2 |
| 18458131 | 10.1128/aac.01297-07 | Candida tropicalis | 2 |
| 18458131 | 10.1128/aac.01297-07 | Candida parapsilosis | 2 |
| 18458131 | 10.1128/aac.01297-07 | Aspergillus flavus | 1 |
| 23956101 | 10.1093/toxsci/kft176 | Bile salt export pump | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 2 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 3 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M1 | 1 |
| 18458131 | 10.1128/aac.01297-07 | Nakaseomyces glabratus | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine