Z160

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Search structure


Synonyms	MK-6721 MK6721 NMED-160 NP-118809 Z-160
Status
Molecule Category	UNKNOWN
UNII	TX3R141LEP
EPA CompTox	DTXSID70407284


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

Structure


InChI Key	VCPMZDWBEWTGNW-UHFFFAOYSA-N
Smiles	O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChI	InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H32N2O
Molecular Weight	460.62
AlogP	6.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	23.55
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	35.0

Bioactivity

Mechanism of Action	Action	Reference
Voltage-gated N-type calcium channel alpha-1B subunit blocker	BLOCKER	PubMed


Protein: Voltage-gated N-type calcium channel alpha-1B subunit Description: Voltage-dependent N-type calcium channel subunit alpha-1B Organism : Homo sapiens Q00975 ENSG00000148408

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Auxiliary transport protein Calcium channel auxiliary subunit alpha2delta family	-	110	-	-	-
Auxiliary transport protein Calcium channel auxiliary subunit beta family	-	110	-	-	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	25
Ion channel Voltage-gated ion channel Voltage-gated calcium channel	-	110	-	-	-
Unclassified protein	-	110	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of N type calcium channel alpha-1b/alpha-2-delta-1/beta-1b expressed in HEK293 cells at holding potential of -100 mV by whole-cell patch clamp method	None	110.0 nM
Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay	Rattus norvegicus	110.0 nM
Inhibition of human ERG current at 1 uM	Homo sapiens	24.8 %
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	60.82 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	5.351 %
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	1.21 %		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	1.21 %

Cross References

Resources	Reference
ChEMBL	CHEMBL604710
DrugBank	DB12743
FDA SRS	TX3R141LEP
Guide to Pharmacology	7765
SureChEMBL	SCHEMBL4180792
ZINC	ZINC000020509316

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).