SCHEMBL5868753

SCHEMBL5868753

CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1N

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ACACB O00763 3/20 0.42
▸ KCNQ3 O43525 1/20 0.40
▸ KCNQ2 O43526 1/20 0.40
▸ AAK1 Q2M2I8 4/20 0.39
▸ IDH1 O75874 2/20 0.39
▸ EPHX2 P34913 1/20 0.38
▸ FFAR1 O14842 1/20 0.38
▸ TRPV1 Q8NER1 1/20 0.37
▸ PTPN11 Q06124 1/20 0.37
▸ CYP17A1 P05093 1/20 0.36
▸ HDAC1 Q13547 1/20 0.36

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
SCHEMBL5563026 0.87 KCNQ3 (0.45) KCNQ3KCNQ2AAK1IDH1EPHX2
SCHEMBL5557083 0.86 KCNQ4 (0.47) KCNQ3KCNQ2AAK1PTPN11CYP17A1
SCHEMBL5868806 0.85 AAK1 (0.53) KCNQ3KCNQ2AAK1EPHX2CYP17A1
SCHEMBL1706042 0.84 PTGES (0.43) AAK1FFAR1PTPN11HDAC1
SCHEMBL5868780 0.84 AAK1 (0.42) AAK1PTPN11CYP17A1
SCHEMBL5868970 0.83 AAK1 (0.41) AAK1PTPN11CYP17A1HDAC1
SCHEMBL5868799 0.83 DHODH (0.42) ACACB
SCHEMBL5869021 0.80 GRM5 (0.40) AAK1FFAR1CYP17A1HDAC1
SCHEMBL2138866 0.79 GABRA5 (0.43) AAK1PTPN11CYP17A1
SCHEMBL5868778 0.79 KCNQ4 (0.41) KCNQ3KCNQ2AAK1CYP17A1HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7151098-B2 Glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2006-12-19 — — US disclosed
US-20060148791-A1 Glutamate receptor antagonists ADAM GEO 2006-07-06 — — US disclosed
US-7018998-B2 Glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2006-03-28 — — US disclosed
US-6960578-B2 Glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2005-11-01 — — US disclosed
US-20050234048-A1 Glutamate receptor antagonists ADAM GEO 2005-10-20 — — US disclosed
EP-1224175-B1 BENZODIAZEPINE DERIVATIVES AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2004-03-17 — — EP disclosed
US-20030092677-A1 Glutamate receptor antagonists ADAM GEO (DE) 2003-05-15 — — US disclosed
US-6509328-B1 Metabotropic glutamate receptor antagonists and accordingly are useful for the treatment of a range of neurological disorders, including psychosis, schizophrenia, Alzheimer's and others HOFFMANN-LA ROCHE INC. 2003-01-21 — — US disclosed
EP-1224175-A2 BENZODIAZEPINE DERIVATIVES AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2002-07-24 — — EP disclosed
WO-2001029012-A2 BENZODIAZEPINE DERIVATIVES AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2001-04-26 — — 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 (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-20030092677-A1 Glutamate receptor antagonists GRM1, GRM3, GRM2 ACACB 3421/4885KCNQ3 668/4885KCNQ2 647/4885
US-20050234048-A1 Glutamate receptor antagonists GRM3, GRM1, GRM2 ACACB 3139/4885KCNQ3 555/4885KCNQ2 497/4885
US-20060148791-A1 Glutamate receptor antagonists GRM3, GRM1, GRM2 ACACB 3139/4885KCNQ3 555/4885KCNQ2 497/4885

“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.

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