SCHEMBL5435657

SCHEMBL5435657

O=C(O)c1c(CN2CCNCC2=O)c(-c2ccccc2)nc2ccccc12

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TACR3 P29371 10/20 0.49
TACR2 P21452 7/20 0.49
OPRM1 P35372 3/20 0.49
KCNH2 Q12809 4/20 0.48
DHODH Q02127 4/20 0.47
PDE10A Q9Y233 2/20 0.47
LMNA P02545 2/20 0.47
TSHR P16473 1/20 0.46
POLB P06746 1/20 0.46
CYP2D6 P10635 1/20 0.44
CYP2C19 P33261 1/20 0.44
ALDH1A1 P00352 1/20 0.41
HPGD P15428 1/20 0.41

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
SCHEMBL5418372 0.88 DHODH (0.56) DHODHPDE10A
SCHEMBL5452376 0.87 MEN1 (0.39) TACR3TACR2OPRM1KCNH2DHODH
SCHEMBL5436914 0.85 DHODH (0.50) TACR3TACR2OPRM1KCNH2DHODH
SCHEMBL4884299 0.83 DHODH (0.50) TACR3TACR2OPRM1KCNH2DHODH
SCHEMBL5422562 0.83 TACR3 (0.67) TACR3TACR2OPRM1KCNH2DHODH
SCHEMBL5909086 0.83 DHODH (0.47) TACR3TACR2OPRM1KCNH2DHODH
SCHEMBL4230281 0.81 TACR3 (0.77) TACR3KCNH2
SCHEMBL4720256 0.81 TACR3 (0.58) TACR3TACR2OPRM1KCNH2
SCHEMBL6201760 0.79 TACR3 (0.62) TACR3TACR2OPRM1KCNH2DHODH
SCHEMBL5424841 0.79 TACR3 (0.52) TACR3TACR2OPRM1KCNH2DHODH

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-20060229315-A1 3-Substituted Quinoline-4-Carboxamide Derivatives as NK-3 and NK-2 Receptor Antagonists GLAXOSMITHKLINE S.P.A. (IT) 2006-10-12 US claimed
EP-1659120-A1 3-substituted quinoline-4-carboxamide derivatives as NK-3 and NK-2 receptor antagonists GlaxoSmithKline S.p.A. (IT) 2006-05-24 EP claimed
US-20040180902-A1 3-Substituted quinoline-4-carboxamide derivatives as nk-3 and nk-2 receptor antagonists SMITHKLINE BEECHAM S.P.A. (IT) 2004-09-16 US claimed
EP-1385839-A1 3-SUBSTITUTED QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS GlaxoSmithKline S.p.A. (IT) 2004-02-04 EP claimed
WO-2002083664-A1 3-SUBSTITUTED QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS GLAXOSMITHKLINE S.P.A. (IT) 2002-10-24 WO claimed
US-20070259882-A1 3-SUBSTITUTED QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS GLAXOSMITHKLINE S.P.A. 2007-11-08 US disclosed
US-20060229315-A1 3-Substituted Quinoline-4-Carboxamide Derivatives as NK-3 and NK-2 Receptor Antagonists GLAXOSMITHKLINE S.P.A. (IT) 2006-10-12 US disclosed
US-20060223819-A1 Quinoline Derivatives as NK-3 Antagonists GlaxoSmithKline S.P.A. & Laboratoire 2006-10-05 US disclosed
EP-1659120-A1 3-substituted quinoline-4-carboxamide derivatives as NK-3 and NK-2 receptor antagonists GlaxoSmithKline S.p.A. (IT) 2006-05-24 EP disclosed
US-20040180902-A1 3-Substituted quinoline-4-carboxamide derivatives as nk-3 and nk-2 receptor antagonists SMITHKLINE BEECHAM S.P.A. (IT) 2004-09-16 US disclosed
US-20040097518-A1 Quinoline derivatives as nk-3 antagonists GLAXOSMITHKLINE S.P.A. (IT) 2004-05-20 US disclosed
EP-1385839-A1 3-SUBSTITUTED QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS GlaxoSmithKline S.p.A. (IT) 2004-02-04 EP disclosed
EP-1351953-A1 QUINOLINE DERIVATIVES AS NK-3 ANTAGONISTS GlaxoSmithKline S.p.A. (IT) 2003-10-15 EP disclosed
WO-2002083664-A1 3-SUBSTITUTED QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS GLAXOSMITHKLINE S.P.A. (IT) 2002-10-24 WO disclosed
WO-2002044165-A1 QUINOLINE DERIVATIVES AS NK-3 ANTAGONISTS GLAXOSMITHKLINE SPA (IT) 2002-06-06 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 (5 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-20040180902-A1 3-Substituted quinoline-4-carboxamide derivatives as nk-3 and nk-2 receptor antagonists HRH4, HRH2, HRH3 TACR3 60/4885TACR2 6/4885OPRM1 224/4885
US-20060223819-A1 Quinoline Derivatives as NK-3 Antagonists KCNK3, KCNQ3, KCNN3 TACR3 50/4885TACR2 83/4885OPRM1 1266/4885
US-20040097518-A1 Quinoline derivatives as nk-3 antagonists KCNK3, KCNQ3, KCNN3 TACR3 53/4885TACR2 83/4885OPRM1 1277/4885
US-20070259882-A1 3-SUBSTITUTED QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS KCNK3, KCNJ2, KCNK2 TACR3 19/4885TACR2 12/4885OPRM1 756/4885
US-20060229315-A1 3-Substituted Quinoline-4-Carboxamide Derivatives as NK-3 and NK-2 Receptor Antagonists KCNK3, KCNJ2, KCNK2 TACR3 19/4885TACR2 12/4885OPRM1 756/4885

“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.