SCHEMBL13639119

SCHEMBL13639119

SNc1ccc(Nc2cnnc(Nc3n[nH]c4ccccc34)c2)cc1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 3/20 0.50
GRM4 Q14833 5/20 0.46
FADS1 O60427 3/20 0.44
ADRA2A P08913 2/20 0.39
AURKA O14965 2/20 0.36
MAPK10 P53779 1/20 0.35
MAPK14 Q16539 1/20 0.35
AXL P30530 1/20 0.34
KCNQ3 O43525 1/20 0.34
KCNQ2 O43526 1/20 0.34
KCNQ1 P51787 1/20 0.34
SCN5A Q14524 1/20 0.34
EGFR P00533 2/20 0.34
AURKB Q96GD4 1/20 0.33
LRRK2 Q5S007 1/20 0.33

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
SCHEMBL5066722 0.83 PRKD3 (0.51) TRPA1GRM4FADS1AURKAAURKB
SCHEMBL13639076 0.80 TRPA1 (0.49) TRPA1GRM4FADS1ADRA2AAURKA
SCHEMBL13636079 0.77 GRM4 (0.53) TRPA1GRM4FADS1
SCHEMBL12510676 0.77 TRPA1 (0.54) TRPA1GRM4FADS1ADRA2ALRRK2
SCHEMBL802749 0.74 TRPA1 (0.50) TRPA1GRM4FADS1ADRA2AAURKA
SCHEMBL12510675 0.73 TRPA1 (0.49) TRPA1GRM4FADS1ADRA2AAURKA
SCHEMBL14164020 0.71 FADS1 (0.42) TRPA1GRM4FADS1ADRA2AAURKA
SCHEMBL802362 0.71 FADS1 (0.42) TRPA1GRM4FADS1ADRA2AMAPK10
SCHEMBL29882003 0.70 TRPA1 (0.75) TRPA1GRM4FADS1ADRA2AAURKA
SCHEMBL4741513 0.70 TRPA1 (0.75) TRPA1GRM4FADS1ADRA2AAURKA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8304414-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-06 US disclosed
US-20080287444-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2008-11-20 US disclosed
US-7427681-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-09-23 US 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-20080287444-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS AURKC, AURKA, CDK3 TRPA1 4743/4885GRM4 4721/4885FADS1 2083/4885

“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.