SCHEMBL287802

SCHEMBL287802

COc1ccc(-n2nc(C(F)(F)F)cc2CN)cc1

nearest known ligand 0.63

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 13/20 0.63
PTGS1 P23219 6/20 0.63
CYP1A2 P05177 1/20 0.56
CYP3A4 P08684 1/20 0.56
CYP2C9 P11712 1/20 0.56
TSHR P16473 1/20 0.56
CYP2C19 P33261 1/20 0.56
THPO P40225 1/20 0.56
BLM P54132 1/20 0.56
PMP22 Q01453 1/20 0.56
HIF1A Q16665 1/20 0.56
NPSR1 Q6W5P4 1/20 0.56
MAPT P10636 1/20 0.45
F10 P00742 1/20 0.44
LMNA P02545 1/20 0.44

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
SCHEMBL287398 0.87 MAPK14 (0.48) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL14661359 0.86 KLKB1 (0.47) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL287687 0.86 TRPV1 (0.48) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL6176465 0.86 PTGS2 (0.63) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL287214 0.82 PTGS2 (0.51) PTGS2PTGS1
SCHEMBL2461984 0.81 PTGS2 (0.68) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
Hydrochloric Acid SCHEMBL12983419 0.81 PTGS2 (0.50) PTGS2PTGS1
SCHEMBL287748 0.81 PTGS2 (0.60) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL6211273 0.80 PTGS2 (0.81) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL15420161 0.80 PTGS2 (0.69) PTGS2PTGS1CYP1A2CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2427436-B1 SUBSTITUTED AROMATIC CARBOXAMIDE AND UREA DERIVATIVES AS VANILLOID RECEPTOR LIGANDS GRUENENTHAL GMBH (DE) 2013-01-09 EP disclosed
US-8334315-B2 Substituted aromatic carboxamide and urea derivatives as vanilloid receptor ligands GRUENENTHAL GMBH (DE) 2012-12-18 US disclosed
US-20120115893-A1 Substituted Bicyclic Carboxamide and Urea Compounds as Vanilloid Receptor Ligands GRUENENTHAL GMBH (DE) 2012-05-10 US disclosed
US-20120115903-A1 Substituted Heteroaromatic Carboxamide and Urea Compounds as Vanilloid Receptor Ligands GRUENENTHAL GMBH (DE) 2012-05-10 US disclosed
EP-2427436-A1 SUBSTITUTED AROMATIC CARBOXAMIDE AND UREA DERIVATIVES AS VANILLOID RECEPTOR LIGANDS Grünenthal GmbH (DE) 2012-03-14 EP disclosed
US-20110003795-A1 Substituted Aromatic Carboxamide and Urea Derivatives as Vanilloid Receptor Ligands GRUENENTHAL GMBH (DE) 2011-01-06 US disclosed
WO-2010127855-A1 SUBSTITUTED AROMATIC CARBOXAMIDE AND UREA DERIVATIVES AS VANILLOID RECEPTOR LIGANDS Grünenthal GmbH (DE) 2010-11-11 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 (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-20110003795-A1 Substituted Aromatic Carboxamide and Urea Derivatives as Vanilloid Receptor Ligands TRPV1, UTS2R, CNR2 PTGS2 3299/4885PTGS1 3416/4885CYP1A2 989/4885
US-20120115903-A1 Substituted Heteroaromatic Carboxamide and Urea Compounds as Vanilloid Receptor Ligands TRPV1, OPRM1, OPRK1 PTGS2 855/4885PTGS1 397/4885CYP1A2 893/4885
US-20120115893-A1 Substituted Bicyclic Carboxamide and Urea Compounds as Vanilloid Receptor Ligands TRPV1, CNR1, CNR2 PTGS2 1184/4885PTGS1 598/4885CYP1A2 1584/4885

“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.