SCHEMBL801731

SCHEMBL801731

Cc1ccc(-c2cnnc(Nc3n[nH]c4ccccc34)n2)c(C#N)c1

nearest known ligand 0.39

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GRM2 Q14416 1/20 0.39
LRRK2 Q5S007 2/20 0.38
GRM4 Q14833 2/20 0.38
FADS1 O60427 3/20 0.36
TRPA1 O75762 1/20 0.36
ITK Q08881 2/20 0.35
EGFR P00533 1/20 0.35
ADRA2A P08913 2/20 0.34
GAA P10253 2/20 0.33
NPSR1 Q6W5P4 2/20 0.33
RXFP1 Q9HBX9 2/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 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
SCHEMBL802354 0.77 FADS1 (0.49) GRM4FADS1TRPA1ADRA2A
SCHEMBL802356 0.76 TRPA1 (0.47) GRM4FADS1TRPA1EGFRADRA2A
SCHEMBL14164064 0.74 FADS1 (0.39) GRM4FADS1TRPA1ITKEGFR
SCHEMBL801729 0.74 TRPA1 (0.41) GRM4FADS1TRPA1ADRA2A
SCHEMBL13107399 0.71 LMNA (0.41) ITKNPSR1MEN1KMT2AALDH1A1
SCHEMBL805606 0.71 GRM4 (0.43) LRRK2GRM4GAAKDM4EALDH1A1
SCHEMBL802147 0.67 FADS1 (0.49) FADS1ITKEGFR
SCHEMBL801686 0.66 TRPA1 (0.40) LRRK2GRM4FADS1TRPA1ADRA2A
SCHEMBL801688 0.66 TRPA1 (0.53) GRM4FADS1TRPA1EGFRADRA2A
SCHEMBL802528 0.65 ABCG2 (0.48) RXFP1MEN1KMT2ATDP1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 US disclosed
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 US disclosed
US-8524720-B2 Substituted N-(pyrazol-5-yl)-pyrrolo[3,2-D]pyrimidin-4-amine useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 US disclosed
US-8524720-B2 Substituted N-(pyrazol-5-yl)-pyrrolo[3,2-D]pyrimidin-4-amine useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 US disclosed
US-7951820-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-05-31 US disclosed
US-7951820-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-05-31 US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 US disclosed
US-7691853-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-06 US disclosed
US-7691853-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-06 US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 US disclosed
US-7390815-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-06-24 US disclosed
US-7390815-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-06-24 US disclosed
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 US disclosed
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 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 (3 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-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, CDK3, GSK3A GRM2 3368/4885LRRK2 315/4885GRM4 4253/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 GRM2 3001/4885LRRK2 317/4885GRM4 3726/4885
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors GSK3B, CDK3, GSK3A GRM2 3368/4885LRRK2 315/4885GRM4 4253/4885

“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.