HALOPROGIN

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Search structure


Trade Names	HALOTEX
Synonyms	Haloprogin Halotex M-1028 Mycanden NSC-100071
Status
Molecule Category	UNKNOWN
ATC	D01AE11
UNII	AIU7053OWL
EPA CompTox	DTXSID9046865


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

Structure


InChI Key	CTETYYAZBPJBHE-UHFFFAOYSA-N
Smiles	Clc1cc(Cl)c(OCC#CI)cc1Cl
InChI	InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H4Cl3IO
Molecular Weight	361.39
AlogP	4.42
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	14.0

Bioactivity

Mechanism of Action	Action	Reference
Cell membrane inhibitor	INHIBITOR	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Isomerase	-	500	-	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2	10000	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of Trypanosoma brucei GalE at 50 uM	Trypanosoma brucei	75.0 %
Inhibition of human GalE by HPAEC assay	Homo sapiens	500.0 nM
Cytotoxicity against Trypanosoma brucei by Alamar blue assay	Trypanosoma brucei	300.0 nM
Cytotoxicity against CHO-K1 cells by Alamar blue assay	Cricetulus griseus	600.0 nM
DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine)	None	459.0 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)	None	692.0 nM
DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)	None	223.0 nM		DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)	None	126.0 nM
DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)	None	458.0 nM
DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)	None	551.0 nM		DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)	None	251.0 nM
DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)	None	588.0 nM
DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)	None	811.0 nM		DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)	None	431.0 nM
DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)	None	491.0 nM
DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390)	None	563.0 nM		DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390)	None	282.0 nM
DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)	None	488.0 nM		DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)	None	166.0 nM
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	-3.22 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-6.04 %
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	0.12 %		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	0.12 %

Cross References

Resources	Reference
ChEBI	5614
ChEMBL	CHEMBL1289
DrugBank	DB00793
DrugCentral	1355
FDA SRS	AIU7053OWL
Human Metabolome Database	HMDB0014931
KEGG	D00339
PharmGKB	PA164768737
PubChem	3561
SureChEMBL	SCHEMBL3649
ZINC	ZINC000001530649

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).