((1-ALLYL-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE


Molecule Category	Free-form
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	PJPBDMSQEAQKSC-FYJGNVAPSA-N
Smiles	NC(=O)N\N=C\c1c(c2ccccc2)n(CC=C)c3ccccc13
InChI	InChI=1S/C19H18N4O/c1-2-12-23-17-11-7-6-10-15(17)16(13-21-22-19(20)24)18(23)14-8-4-3-5-9-14/h2-11,13H,1,12H2,(H3,20,22,24)/b21-13+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H18N4O
Molecular Weight	318.37
AlogP	3.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	72.41
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Antifungal activity against Candida rugosa at 150 ug after 48 hr by agar cup bioassay	Candida rugosa	12.0 mm
Antifungal activity against Candida rugosa at 100 ug after 48 hr by agar cup bioassay	Candida rugosa	7.0 mm
Antifungal activity against Candida albicans at 150 ug after 48 hr by agar cup bioassay	Candida albicans	15.0 mm
Antifungal activity against Candida albicans at 100 ug after 48 hr by agar cup bioassay	Candida albicans	10.0 mm
Antibacterial activity against Klebsiella pneumoniae after 24 hr by broth dilution method	Klebsiella pneumoniae	150.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 24 hr by broth dilution method	Pseudomonas aeruginosa	125.0 ug.mL-1
Antibacterial activity against Escherichia coli after 24 hr by broth dilution method	Escherichia coli	120.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus after 24 hr by broth dilution method	Staphylococcus aureus	125.0 ug.mL-1
Antibacterial activity against Staphylococcus epidermidis after 24 hr by broth dilution method	Staphylococcus epidermidis	115.0 ug.mL-1
Antibacterial activity against Bacillus subtilis after 24 hr by broth dilution method	Bacillus subtilis	140.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2236831
PubChem	56835052

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).