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Compound Detail

CHEMBL454321

6-OCTADECYNOIC ACID
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CCCCCCCCCCCC#CCCCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454321
Name 6-OCTADECYNOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key GVZXZHWIIXHZOB-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
5.56
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H32O2
MW 280.45
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.66

Activity Summary

IC50 15 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Candida albicans
CHEMBL366
 IC50 6.0 5.5943 1000.0 7
Trichophyton mentagrophytes
CHEMBL613162
 IC50 5.92 5.905 1200.0 2
Cryptococcus neoformans
CHEMBL365
 IC50 5.85 5.85 1400.0 1
Trichophyton rubrum
CHEMBL612649
 IC50 5.75 5.66 1800.0 2
Pichia kudriavzevii
CHEMBL612841
 IC50 5.47 5.47 3400.0 1
Candida tropicalis
CHEMBL612870
 IC50 5.2 5.2 6300.0 1
Aspergillus fumigatus
CHEMBL363
 IC50 4.73 4.73 18700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Candida albicans IC50 = 1000.0 nM 6.0 Antifungal activity against Candida albicans ATCC 14053 after 48 hrs by CLSI met... 18458131
Trichophyton mentagrophytes IC50 = 1200.0 nM 5.92 Antifungal activity against Trichophyton mentagrophytes ATCC MYA-4439 by CLSI me... 18458131
Trichophyton mentagrophytes IC50 = 1300.0 nM 5.89 Antifungal activity against Trichophyton mentagrophytes ATCC 9533 by CLSI method 18458131
Cryptococcus neoformans IC50 = 1400.0 nM 5.85 Antifungal activity against Cryptococcus neoformans ATCC 66031 after 72 hrs by C... 18458131
Trichophyton rubrum IC50 = 1800.0 nM 5.75 Antifungal activity against Trichophyton rubrum ATCC MYA-4438 by CLSI method 18458131
Candida albicans IC50 = 1900.0 nM 5.72 Antifungal activity against Candida albicans ATCC 200955 after 48 hrs by CLSI me... 18458131
Candida albicans IC50 = 2000.0 nM 5.7 Antifungal activity against Candida albicans ATCC 90028 after 48 hrs by CLSI met... 18458131
Trichophyton rubrum IC50 = 2700.0 nM 5.57 Antifungal activity against Trichophyton rubrum ATCC 10218 by CLSI method 18458131
Candida albicans IC50 = 3000.0 nM 5.52 Antifungal activity against Candida albicans ATCC 60193 after 48 hrs by CLSI met... 18458131
Pichia kudriavzevii IC50 = 3400.0 nM 5.47 Antifungal activity against Candida krusei ATCC 6258 after 48 hrs by CLSI method 18458131
Candida albicans IC50 = 3600.0 nM 5.44 Antifungal activity against Fluconazole resistant Candida albicans clinical isol... 18458131
Candida albicans IC50 = 4000.0 nM 5.4 Antifungal activity against Candida albicans ATCC 32354 after 48 hrs by CLSI met... 18458131
Candida albicans IC50 = 4200.0 nM 5.38 Antifungal activity against Fluconazole resistant Candida albicans clinical isol... 18458131
Candida tropicalis IC50 = 6300.0 nM 5.2 Antifungal activity against Candida tropicalis ATCC 750 after 48 hrs by CLSI met... 18458131
Aspergillus fumigatus IC50 = 18700.0 nM 4.73 Antifungal activity against Aspergillus fumigatus ATCC 204305 after 5 days by CL... 18458131

Literature References

PubMed DOI Target Context # Activities
12932143 10.1021/np030196r Candida albicans 23
18458131 10.1128/aac.01297-07 Candida albicans 21
18458131 10.1128/aac.01297-07 Trichophyton mentagrophytes 6
18458131 10.1128/aac.01297-07 Trichophyton rubrum 6
18458131 10.1128/aac.01297-07 Aspergillus fumigatus 4
18458131 10.1128/aac.01297-07 Cryptococcus neoformans 3
18458131 10.1128/aac.01297-07 Candida tropicalis 3
18458131 10.1128/aac.01297-07 Pichia kudriavzevii 2
18458131 10.1128/aac.01297-07 LLC-PK1 1
18458131 10.1128/aac.01297-07 KB 1
18458131 10.1128/aac.01297-07 SK-MEL 1
18458131 10.1128/aac.01297-07 Mus musculus 1
18458131 10.1128/aac.01297-07 Aspergillus niger 1
18458131 10.1128/aac.01297-07 Aspergillus flavus 1
18458131 10.1128/aac.01297-07 Candida parapsilosis 1
18458131 10.1128/aac.01297-07 Nakaseomyces glabratus 1
12932143 10.1021/np030196r Vero 1
12932143 10.1021/np030196r SK-OV-3 1
12932143 10.1021/np030196r BT-549 1
12932143 10.1021/np030196r SK-MEL 1

Data from ChEMBL 36 via Core Engine