SCHEMBL3814522

SCHEMBL3814522

CSc1nccc(C(c2cccc(C#N)c2)C(c2cccnc2)c2cccnc2)n1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VNN1 O95497 1/20 0.40
CYP19A1 P11511 2/20 0.40
CHRNB2 P17787 2/20 0.38
CHRNA5 P30532 2/20 0.38
CHRNA4 P43681 2/20 0.38
KCNA5 P22460 5/20 0.38
KCNH2 Q12809 2/20 0.38
MAPK9 P45984 1/20 0.38
MAPK10 P53779 1/20 0.38
ALDH1A1 P00352 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
ALOX15 P16050 1/20 0.36
TSHR P16473 1/20 0.36
MAPK1 P28482 1/20 0.36
CYP2C19 P33261 1/20 0.36
HSD17B10 Q99714 1/20 0.36
CLK4 Q9HAZ1 1/20 0.36
KCNE1 P15382 1/20 0.36
KCNQ1 P51787 1/20 0.36

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL15014677 0.84 CYP19A1 (0.41) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL3899464 0.84 VNN1 (0.43) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL3818719 0.83 CYP19A1 (0.42) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL3810697 0.83 CYP19A1 (0.42) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL3887314 0.83 CYP19A1 (0.42) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL1383218 0.83 VNN1 (0.45) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL3820365 0.82 MAPK9 (0.41) VNN1MAPK9MAPK10MAPK1CLK4
SCHEMBL3819154 0.81 VNN1 (0.39) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL1378896 0.81 KCNA5 (0.41) VNN1CYP19A1CHRNB2CHRNA5CHRNA4
SCHEMBL3819830 0.79 MAPK9 (0.41) VNN1MAPK9MAPK10ALDH1A1CYP1A2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1776355-B1 POTASSIUM CHANNEL INHIBITORS MERCK SHARP & DOHME (US) 2013-06-12 EP disclosed
EP-1776355-A4 POTASSIUM CHANNEL INHIBITORS MERCK & CO INC (US) 2009-08-12 EP disclosed
US-7569589-B2 Potassium channel inhibitors MERCK & CO., INC. (US) 2009-08-04 US disclosed
EP-1776355-A2 POTASSIUM CHANNEL INHIBITORS Merck & Co., Inc. (US) 2007-04-25 EP disclosed
WO-2006028590-A1 1,1,2,2-TETRA (HETERO) ARYLETHANES OR 1,1,2-TRI (HETERO) ARYL-2-HETEROCYCLYLETHANES AS POTASSIUM CHANNEL INHIBITORS MERCK & CO., INC. (US) 2006-03-16 WO disclosed
US-20060030595-A1 (R)-N-{6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridin-2-yl}methanesulfonamide; cardiac arrhythmias MERCK SHARP & DOHME LLC 2006-02-09 US disclosed
WO-2006014877-A2 POTASSIUM CHANNEL INHIBITORS MERCK & CO., INC. (US) 2006-02-09 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20060030595-A1 (R)-N-{6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridin-2-yl}methanesulfonamide; cardiac arrhythmias KCNN2, KCNJ2, KCNH2 VNN1 1566/4885CYP19A1 4696/4885CHRNB2 799/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.