Compound Detail

CHEMBL1275976

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CCCCCCCCCCC#CCCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1275976
Phase	Preclinical
Structure Type	MOL
InChI Key	HNIQKLAUWGLVIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

266.4

MW (Da)

5.17

ALogP

HBA

HBD

37.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C17H30O2
MW	266.42
Aromatic Rings	0
Heavy Atoms	19
NP-Likeness	0.69

Activity Summary

IC50 14 meas. best 5.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cryptococcus neoformans CHEMBL365	IC50	5.92	5.92	1200.0	1
Pichia kudriavzevii CHEMBL612841	IC50	5.72	5.72	1900.0	1
Trichophyton mentagrophytes CHEMBL613162	IC50	5.52	5.475	3000.0	2
Trichophyton rubrum CHEMBL612649	IC50	5.39	5.29	4100.0	2
Candida albicans CHEMBL366	IC50	4.73	4.2525	18800.0	4
Aspergillus fumigatus CHEMBL363	IC50	4.44	4.44	36600.0	1
Candida tropicalis CHEMBL612870	IC50	4.31	4.31	49100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cryptococcus neoformans	IC50	=	1200.0	nM	5.92	Antifungal activity against Cryptococcus neoformans ATCC 66031 after 72 hrs by C...	18458131
Pichia kudriavzevii	IC50	=	1900.0	nM	5.72	Antifungal activity against Candida krusei ATCC 6258 after 48 hrs by CLSI method	18458131
Trichophyton mentagrophytes	IC50	=	3000.0	nM	5.52	Antifungal activity against Trichophyton mentagrophytes ATCC MYA-4439 by CLSI me...	18458131
Trichophyton mentagrophytes	IC50	=	3700.0	nM	5.43	Antifungal activity against Trichophyton mentagrophytes ATCC 9533 by CLSI method	18458131
Trichophyton rubrum	IC50	=	4100.0	nM	5.39	Antifungal activity against Trichophyton rubrum ATCC MYA-4438 by CLSI method	18458131
Trichophyton rubrum	IC50	=	6500.0	nM	5.19	Antifungal activity against Trichophyton rubrum ATCC 10218 by CLSI method	18458131
Candida albicans	IC50	=	18800.0	nM	4.73	Antifungal activity against Fluconazole resistant Candida albicans clinical isol...	18458131
Aspergillus fumigatus	IC50	=	36600.0	nM	4.44	Antifungal activity against Aspergillus fumigatus ATCC 204305 after 5 days by CL...	18458131
Candida tropicalis	IC50	=	49100.0	nM	4.31	Antifungal activity against Candida tropicalis ATCC 750 after 48 hrs by CLSI met...	18458131
Candida albicans	IC50	=	66700.0	nM	4.18	Antifungal activity against Candida albicans ATCC 200955 after 48 hrs by CLSI me...	18458131
Candida albicans	IC50	=	82200.0	nM	4.08	Antifungal activity against Fluconazole resistant Candida albicans clinical isol...	18458131
Candida albicans	IC50	=	95400.0	nM	4.02	Antifungal activity against Candida albicans ATCC 90028 after 48 hrs by CLSI met...	18458131

Literature References

PubMed	DOI	Target Context	# Activities
18458131	10.1128/aac.01297-07	Candida albicans	15
18458131	10.1128/aac.01297-07	Trichophyton mentagrophytes	6
18458131	10.1128/aac.01297-07	Trichophyton rubrum	6
18458131	10.1128/aac.01297-07	Cryptococcus neoformans	5
18458131	10.1128/aac.01297-07	Pichia kudriavzevii	4
18458131	10.1128/aac.01297-07	Aspergillus fumigatus	4
18458131	10.1128/aac.01297-07	Aspergillus niger	2
18458131	10.1128/aac.01297-07	Nakaseomyces glabratus	2
18458131	10.1128/aac.01297-07	Candida tropicalis	2
18458131	10.1128/aac.01297-07	Aspergillus flavus	1
18458131	10.1128/aac.01297-07	Candida parapsilosis	1
18458131	10.1128/aac.01297-07	SK-MEL	1
18458131	10.1128/aac.01297-07	KB	1
18458131	10.1128/aac.01297-07	BT-549	1
18458131	10.1128/aac.01297-07	SK-OV-3	1
18458131	10.1128/aac.01297-07	Vero	1
18458131	10.1128/aac.01297-07	LLC-PK1	1

Data from ChEMBL 36 via Core Engine