SCHEMBL5868778

SCHEMBL5868778

CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(F)cc2F)cc1N

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ KCNQ4 P56696 4/20 0.41
▸ KCNQ5 Q9NR82 4/20 0.41
▸ HDAC1 Q13547 3/20 0.40
▸ EGFR P00533 1/20 0.38
▸ MET P08581 1/20 0.38
▸ MAPK14 Q16539 1/20 0.38
▸ AAK1 Q2M2I8 3/20 0.38
▸ CYP17A1 P05093 1/20 0.38
▸ KCNQ3 O43525 1/20 0.38
▸ KCNQ2 O43526 1/20 0.38
▸ HDAC3 O15379 2/20 0.37
▸ NCOR2 Q9Y618 2/20 0.37
▸ HDAC2 Q92769 1/20 0.37
▸ GRM5 P41594 1/20 0.37
▸ TRPA1 O75762 1/20 0.37
▸ NR3C2 P08235 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
SCHEMBL5557083 0.90 KCNQ4 (0.47) KCNQ4KCNQ5HDAC1AAK1CYP17A1
SCHEMBL5869021 0.88 GRM5 (0.40) KCNQ4KCNQ5HDAC1AAK1CYP17A1
SCHEMBL5868890 0.84 KCNMA1 (0.40) KCNQ4KCNQ5CYP17A1
SCHEMBL197145 0.83 HDAC1 (0.55) KCNQ4KCNQ5HDAC1AAK1CYP17A1
SCHEMBL29581478 0.83 HDAC1 (0.55) KCNQ4KCNQ5HDAC1AAK1CYP17A1
SCHEMBL5868780 0.81 AAK1 (0.42) KCNQ4KCNQ5AAK1CYP17A1
SCHEMBL1706042 0.81 PTGES (0.43) HDAC1AAK1
SCHEMBL5868970 0.80 AAK1 (0.41) KCNQ4KCNQ5HDAC1AAK1CYP17A1
SCHEMBL5868916 0.80 AAK1 (0.40) HDAC1AAK1GRM5
SCHEMBL5868753 0.79 ACACB (0.42) HDAC1AAK1CYP17A1KCNQ3KCNQ2

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 KCNQ4 972/4885KCNQ5 805/4885HDAC1 1283/4885
US-20050234048-A1 Glutamate receptor antagonists GRM3, GRM1, GRM2 KCNQ4 673/4885KCNQ5 628/4885HDAC1 1506/4885
US-20060148791-A1 Glutamate receptor antagonists GRM3, GRM1, GRM2 KCNQ4 673/4885KCNQ5 628/4885HDAC1 1506/4885

“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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