SCHEMBL1380415

SCHEMBL1380415

COc1cccc(C(c2cccc(OC)n2)C(c2cccc(N)n2)c2cccc(N)n2)n1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.39
NOS2 P35228 1/20 0.39
MCHR1 Q99705 2/20 0.39
TAAR1 Q96RJ0 1/20 0.38
CYP3A4 P08684 2/20 0.36
CYP2D6 P10635 2/20 0.36
SLC6A2 P23975 2/20 0.36
SLC6A4 P31645 2/20 0.36
SLC6A3 Q01959 2/20 0.36
KCNH2 Q12809 1/20 0.36
KDR P35968 1/20 0.35
MPO P05164 1/20 0.35
HRH1 P35367 1/20 0.34
BTK Q06187 1/20 0.34
NPC1 O15118 1/20 0.33
ALDH1A1 P00352 1/20 0.33
RAB9A P51151 1/20 0.33
BACE1 P56817 1/20 0.33
ASIC3 Q9UHC3 1/20 0.32
IDH1 O75874 1/20 0.32

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
SCHEMBL1381096 0.89 NOS3 (0.38) NOS3NOS2MCHR1TAAR1CYP3A4
SCHEMBL1382290 0.85 KCNA5 (0.46) SLC6A2SLC6A4SLC6A3KCNH2MPO
SCHEMBL29598348 0.82
SCHEMBL331709 0.82
SCHEMBL1381048 0.82 CDC7 (0.34) CYP3A4CYP2D6SLC6A2SLC6A4SLC6A3
SCHEMBL13716097 0.78 KCNA5 (0.38) MCHR1CYP3A4CYP2D6SLC6A2SLC6A4
SCHEMBL2936969 0.76 TAAR1 (0.54) TAAR1CYP3A4CYP2D6SLC6A2SLC6A4
SCHEMBL29793607 0.76 TAAR1 (0.54) TAAR1CYP3A4CYP2D6SLC6A2SLC6A4
SCHEMBL30824556 0.76 TAAR1 (0.54) TAAR1CYP3A4CYP2D6SLC6A2SLC6A4
SCHEMBL18793289 0.76 TAAR1 (0.54) TAAR1CYP3A4CYP2D6SLC6A2SLC6A4

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4719744-B2 2011-07-06 JP claimed
EP-1776355-A4 POTASSIUM CHANNEL INHIBITORS MERCK & CO INC (US) 2009-08-12 EP claimed
EP-1776355-A2 POTASSIUM CHANNEL INHIBITORS Merck & Co., Inc. (US) 2007-04-25 EP claimed
WO-2006014877-A2 POTASSIUM CHANNEL INHIBITORS MERCK & CO., INC. (US) 2006-02-09 WO claimed
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
US-7569589-B2 Potassium channel inhibitors MERCK & CO., INC. (US) 2009-08-04 US 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
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 NOS3 2375/4885NOS2 2793/4885MCHR1 4056/4885

“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.