SCHEMBL4603886

SCHEMBL4603886

CC(C)(C)c1ccc(C#N)c(N2CCC(c3ccccc3)CC2)n1

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GRM2 Q14416 11/20 0.47
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
HRH4 Q9H3N8 1/20 0.39
RXFP1 Q9HBX9 1/20 0.38
DHFR P00374 1/20 0.38
P2RY12 Q9H244 1/20 0.38
SCD5 Q86SK9 1/20 0.38
KCNA3 P22001 1/20 0.38
HDAC2 Q92769 1/20 0.37

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
SCHEMBL2527876 0.88 GRM2 (0.43) GRM2DHFRSCD5KCNA3HDAC2
SCHEMBL15831798 0.85 HRH4 (0.54) GRM2KDM4EALDH1A1SMN1; SMN2HRH4
SCHEMBL2163316 0.83 KMT2A (0.50) KDM4EALDH1A1SMN1; SMN2HRH4
SCHEMBL2527397 0.80 KDM4E (0.49) KDM4EALDH1A1SMN1; SMN2HRH4RXFP1
SCHEMBL2526185 0.79 ALDH1A1 (0.49) KDM4EALDH1A1SMN1; SMN2RXFP1
SCHEMBL1473677 0.79 ALDH1A1 (0.49) KDM4EALDH1A1SMN1; SMN2RXFP1
SCHEMBL2526590 0.78 DHFR (0.41) GRM2DHFR
SCHEMBL2529243 0.72 KDM4E (0.49) KDM4EALDH1A1SMN1; SMN2RXFP1
SCHEMBL2162580 0.72 AR (0.50) KDM4EALDH1A1SMN1; SMN2
SCHEMBL16792971 0.71 GRM2 (0.51) GRM2DHFR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140179686-A1 Novel Vanilloid Receptor Ligands and Use Thereof for the Production of Pharmaceutical Preparations GRUENENTHAL GMBH (DE) 2014-06-26 US disclosed
US-20140179686-A1 Novel Vanilloid Receptor Ligands and Use Thereof for the Production of Pharmaceutical Preparations GRUENENTHAL GMBH (DE) 2014-06-26 US disclosed
US-20140179686-A1 Novel Vanilloid Receptor Ligands and Use Thereof for the Production of Pharmaceutical Preparations GRUENENTHAL GMBH (DE) 2014-06-26 US disclosed
US-8710233-B2 Vanilloid receptor ligands and use thereof for the production of pharmaceutical preparations GRUENENTHAL GMBH (DE) 2014-04-29 US disclosed
US-8710233-B2 Vanilloid receptor ligands and use thereof for the production of pharmaceutical preparations GRUENENTHAL GMBH (DE) 2014-04-29 US disclosed
US-8710233-B2 Vanilloid receptor ligands and use thereof for the production of pharmaceutical preparations GRUENENTHAL GMBH (DE) 2014-04-29 US disclosed
EP-1940821-B1 NOVEL VANILLOID RECEPTOR LIGANDS AND THEIR USE FOR PRODUCING MEDICAMENTS GRUENENTHAL GMBH (DE) 2013-03-20 EP disclosed
EP-1940821-B1 NOVEL VANILLOID RECEPTOR LIGANDS AND THEIR USE FOR PRODUCING MEDICAMENTS GRUENENTHAL GMBH (DE) 2013-03-20 EP disclosed
EP-2388258-A1 Novel vanilloid receptor ligands and their use for producing medicaments Grünenthal GmbH (DE) 2011-11-23 EP disclosed
EP-1940821-A2 NOVEL VANILLOID RECEPTOR LIGANDS AND THEIR USE FOR PRODUCING MEDICAMENTS Grünenthal GmbH (DE) 2008-07-09 EP disclosed
US-20070105861-A1 NOVEL VANILLOID RECEPTOR LIGANDS AND USE THEREOF FOR THE PRODUCTION OF PHARMACEUTICAL PREPARATIONS GRUENENTHAL GMBH (DE) 2007-05-10 US disclosed
US-20070105861-A1 NOVEL VANILLOID RECEPTOR LIGANDS AND USE THEREOF FOR THE PRODUCTION OF PHARMACEUTICAL PREPARATIONS GRUENENTHAL GMBH (DE) 2007-05-10 US disclosed
US-20070105861-A1 NOVEL VANILLOID RECEPTOR LIGANDS AND USE THEREOF FOR THE PRODUCTION OF PHARMACEUTICAL PREPARATIONS GRUENENTHAL GMBH (DE) 2007-05-10 US disclosed
WO-2007045462-A2 NOVEL VANILLOID RECEPTOR LIGANDS AND THEIR USE FOR PRODUCING MEDICAMENTS Grünenthal GmbH (DE) 2007-04-26 WO disclosed
WO-2007045462-A2 NOVEL VANILLOID RECEPTOR LIGANDS AND THEIR USE FOR PRODUCING MEDICAMENTS Grünenthal GmbH (DE) 2007-04-26 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 (2 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-20070105861-A1 NOVEL VANILLOID RECEPTOR LIGANDS AND USE THEREOF FOR THE PRODUCTION OF PHARMACEUTICAL PREPARATIONS TRPV1, TRPV5, TRPV2 GRM2 685/4885KDM4E 4191/4885ALDH1A1 2444/4885
US-20140179686-A1 Novel Vanilloid Receptor Ligands and Use Thereof for the Production of Pharmaceutical Preparations TRPV1, TRPV5, TRPV2 GRM2 685/4885KDM4E 4191/4885ALDH1A1 2444/4885

“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.