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Compound InformationSONAR Target prediction


Unique Identifier:SPE01500431
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:328.192 g/mol
X log p:8.766  (online calculus)
Lipinksi Failures1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:6
Canonical Smiles:[O-][N+](=O)c1ccccc1C1C(=C(C)NC(C)=C1C(=O)OC)C(=O)OC
Therapeutics:antianginal, antihypertensive
Drug_type:Approved Drug
Melting_point:172 - 174 oC
Drug_category:Tocolytic Agents; Vasodilator Agents; Calcium Channel Blockers; Dihydropyridines;
Indication:For the management of vasospastic angina, chronic stable angina and hypertension.
Pharmacology:Nifedipine, the prototype of the dihydropyridine class of calcium-channel
antagonists, is similar to other dihydropyridines including amlodipine, felodipine,
isradipine, and nicardipine. Nifedipine is used to treat Prinzmetal-s angina,
hypertension, and other vascular disorders such as Raynaud-s phenomenon. By blocking
the calcium channels, Nifedipine inhibits the spasm of the coronary artery and
dilates the systemic arteries, results in a increase of myocardial oxygen supply and
a decrease in systemic blood pressure.
Mechanism_of_action:Nifedipine inhibits the influx of extracellular calcium through myocardial and
vascular membrane pores by physically plugging the channel. The decrease in
intracellular calcium inhibits the contractile processes of smooth muscle cells,
causing dilation of the coronary and systemic arteries, increased oxygen delivery to
the myocardial tissue, decreased total peripheral resistance, decreased systemic
blood pressure, and decreased afterload.
Organisms_affected:Humans and other mammals

Found: 110 active | as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [110]
Species: 4932
Condition: SPE01502260
Replicates: 2
Raw OD Value: r im 0.2618±0
Normalized OD Score: sc h 0.7305±0
Z-Score: -4.3670±0
p-Value: 0.000012599
Z-Factor: 0.324691
Fitness Defect: 11.2819
Bioactivity Statement: Active
Experimental Conditions
Plate Number and Position:2|A3
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:0.00 Celcius
Date:2006-08-13 YYYY-MM-DD
Plate CH Control (+):0.04055±0.00091
Plate DMSO Control (-):0.3584±0.02117
Plate Z-Factor:0.7899

DBLink | Rows returned: 3
4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
63011 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
451023 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

internal high similarity DBLink | Rows returned: 5
RJC 03441 0.9048
JFD 03269 0.9486
JFD 03311 0.9595
JFD 03307 1.0000
LOPAC 00213 1.0000

active | Cluster 5071 | Additional Members: 12 | Rows returned: 3
SPE01505390 0.228070175438597
LOPAC 00213 0
Prest357 0

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