SCHEMBL5232016

SCHEMBL5232016

CCCc1cccc(C#N)n1

nearest known ligand 0.54

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.46
CTSK P43235 13/20 0.45
CTSS P25774 12/20 0.44
KDM4E B2RXH2 1/20 0.42
HSD17B10 Q99714 1/20 0.42

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
SCHEMBL30449614 1.00 KCNH2 (0.46) KCNH2CTSKCTSSKDM4EHSD17B10
SCHEMBL26538143 0.89 KCNH2 (0.56) KCNH2CTSKCTSS
SCHEMBL9440177 0.86 KCNH2 (0.68) KCNH2HSD17B10
SCHEMBL17858980 0.84 KCNH2 (0.36) KCNH2CTSKCTSS
SCHEMBL2954219 0.84 HSD11B1 (0.41) KCNH2CTSKCTSS
SCHEMBL14732983 0.84 KCNH2 (0.44) KCNH2CTSKCTSS
SCHEMBL22120171 0.82 KCNH2 (0.52) KCNH2CTSKCTSS
SCHEMBL22931755 0.81 SOS2 (0.37) KCNH2CTSKCTSS
SCHEMBL21199960 0.81 HSD11B1 (0.44) KCNH2CTSKCTSS
SCHEMBL2953989 0.81 MEN1 (0.44) KCNH2CTSKCTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160362421-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2016-12-15 US disclosed
US-9115096-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2015-08-25 US disclosed
US-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2012-11-15 US disclosed
EP-1397364-B1 NOVEL PYRROLE DERIVATIVES AS PHARMACEUTICAL AGENTS LILLY CO ELI (US) 2007-07-25 EP disclosed
US-7087626-B2 Pyrrole derivatives as pharmaceutical agents ELI LILLY AND COMPANY (US) 2006-08-08 US disclosed
US-20040106604-A1 Novel pyrrole derivatives as pharmaceutical agents ELI LILLY AND COMPANY 2004-06-03 US disclosed
EP-1397364-A1 NOVEL PYRROLE DERIVATIVES AS PHARMACEUTICAL AGENTS ELI LILLY AND COMPANY (US) 2004-03-17 EP disclosed
WO-2002094833-A1 NOVEL PYRROLE DERIVATIVES AS PHARMACEUTICAL AGENTS ELI LILLY AND COMPANY (US) 2002-11-28 WO disclosed
EP-0234104-B1 NOVEL PYRIDINYLPYRIMIDINE DERIVATIVES, METHOD FOR PRODUCTION THEREOF AND A PLANT DISEASE PROTECTANT CONTAINING THEM AS THE ACTIVE INGREDIENT SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1990-10-24 EP disclosed
US-4868178-A FUNGICIDE SUMITOMO CHEMICAL COMPANY, LTD. (JP) 1989-09-19 US disclosed
EP-0278610-A2 Novel pyridinyl-s-triazine derivatives, method for production thereof and a fungicide containing them as the active ingredient SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1988-08-17 EP disclosed
US-4752608-A Fungicidal pyridinylpyrimidine derivatives SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1988-06-21 US disclosed
EP-0234104-A2 Novel pyridinylpyrimidine derivatives, method for production thereof and a plant disease protectant containing them as the active ingredient SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1987-09-02 EP 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-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 KCNH2 3/4885CTSK 4310/4885CTSS 4499/4885
US-20160362421-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 KCNH2 3/4885CTSK 4310/4885CTSS 4499/4885
US-20040106604-A1 Novel pyrrole derivatives as pharmaceutical agents TGFBR1, SMAD3, TGFBR2 KCNH2 4570/4885CTSK 1815/4885CTSS 2048/4885

“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.