CHLORQUINALDOL

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Search structure


Synonyms	Chlorquinaldol Clorquinaldol NSC-755830 Steroxin
Status
Molecule Category	UNKNOWN
ATC	D08AH02 G01AC03 P01AA04 R02AA11
UNII	D6VHC87LLS
EPA CompTox	DTXSID3048998


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

Structure


InChI Key	GPTXWRGISTZRIO-UHFFFAOYSA-N
Smiles	Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
InChI	InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H7Cl2NO
Molecular Weight	228.08
AlogP	3.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	33.12
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	98.6 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	88.49 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-15.84 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	15.4 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	9.964 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.58 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.01 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.58 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.01 %
Inhibition of recombinant NDM-1 (unknown origin) using fluorocillin as substrate at 30 uM incubated for 30 mins by fluorescence based assay	Bacteria	91.0 %
Inhibition of recombinant NDM-1 (unknown origin) using fluorocillin as substrate at 10 uM incubated for 30 mins by fluorescence based assay	Bacteria	71.0 %
Inhibition of recombinant NDM-1 (unknown origin) using fluorocillin as substrate at 3 uM incubated for 30 mins by fluorescence based assay	Bacteria	20.0 %
Inhibition of recombinant VIM-1 (unknown origin) using fluorocillin as substrate at 30 uM incubated for 30 mins by fluorescence based assay	Bacteria	84.0 %
Inhibition of recombinant VIM-1 (unknown origin) using fluorocillin as substrate at 10 uM incubated for 30 mins by fluorescence based assay	Bacteria	58.0 %
Inhibition of recombinant VIM-1 (unknown origin) using fluorocillin as substrate at 3 uM incubated for 30 mins by fluorescence based assay	Bacteria	20.0 %
Inhibition of recombinant IMP-1 (unknown origin) using fluorocillin as substrate at 30 uM incubated for 30 mins by fluorescence based assay	Bacteria	92.0 %
Inhibition of recombinant IMP-1 (unknown origin) using fluorocillin as substrate at 10 uM incubated for 30 mins by fluorescence based assay	Bacteria	73.0 %
Inhibition of recombinant IMP-1 (unknown origin) using fluorocillin as substrate at 3 uM incubated for 30 mins by fluorescence based assay	Bacteria	22.0 %

Related Entries

Cross References

Resources	Reference
ChEBI	74500
ChEMBL	CHEMBL224325
DrugBank	DB13306
DrugCentral	3095
FDA SRS	D6VHC87LLS
PubChem	6301
SureChEMBL	SCHEMBL301405
ZINC	ZINC000000119403

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).