BENZIMIDAZOLE


Synonyms	1H-Benzimidazole 1H-Benzo[D]Imidazole 1H-Benzoimidazole Benzimidazole
UNII	E24GX49LD8
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	HYZJCKYKOHLVJF-UHFFFAOYSA-N
Smiles	c1ccc2[nH]cnc2c1
InChI	InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H6N2
Molecular Weight	118.14
AlogP	1.35
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	28.68
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.1 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	11.0 %
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.2 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	20.0 %
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.5 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	35.0 %
Antioxidant activity assessed as inhibition of DPPH free radicals at 400 uM after 30 min by microplate reader analysis relative to control	None	21.0 %
Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as growth inhibition after 48 hr by MTT assay	Homo sapiens	None	Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as growth inhibition after 48 hr by MTT assay	Homo sapiens	200000.0 nM
Inhibition of CK1 (unknown origin)	Homo sapiens	40.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL306226
FDA SRS	E24GX49LD8
PDB	BZI
PubChem	5798
SureChEMBL	SCHEMBL6009
ZINC	ZINC00331902

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).