SCHEMBL9896404

SCHEMBL9896404

Cn1nnc(-c2ccccc2F)c1-c1cn(-c2ccc(C(=O)NN3CCOCC3)cn2)cn1

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
WNT3A P56704 11/20 0.38
CYP2D6 P10635 1/20 0.36
MAPK8 P45983 1/20 0.36
HDAC3 O15379 1/20 0.35
HDAC2 Q92769 1/20 0.35
KCNQ3 O43525 1/20 0.35
KCNQ2 O43526 1/20 0.35
GABRA5 P31644 2/20 0.35

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
SCHEMBL21416221 0.88 ALDH1A1 (0.45)
SCHEMBL9895028 0.87 GABRA5 (0.49) GABRA5
SCHEMBL9895679 0.86 GABRA5 (0.37) WNT3AHDAC3HDAC2GABRA5
SCHEMBL9894802 0.84 MAPK14 (0.43) GABRA5
SCHEMBL9895430 0.84 GABRA5 (0.44) HDAC3HDAC2GABRA5
SCHEMBL9895060 0.83 KDM5A (0.36)
SCHEMBL9895403 0.83 RAB9A (0.45)
SCHEMBL9895921 0.82 HTR5A (0.36) HDAC3HDAC2
SCHEMBL9894812 0.81 MAPK8 (0.40) CYP2D6MAPK8KCNQ3KCNQ2GABRA5
SCHEMBL9894861 0.80 PDE4B (0.43) GABRA5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2649064-B1 NOVEL TRIAZOLE COMPOUNDS III HOFFMANN LA ROCHE (CH) 2019-10-02 EP claimed
EP-2649064-A1 NOVEL TRIAZOLE COMPOUNDS III F. Hoffmann-La Roche AG (CH) 2013-10-16 EP claimed
US-8466181-B2 1,2,3-triazole-imidazole compounds HOFFMANN-LA ROCHE INC. (US) 2013-06-18 US claimed
US-20120149675-A1 1,2,3-TRIAZOLE-IMIDAZOLECOMPOUNDS HOFFMANN-LA ROCHE INC. 2012-06-14 US claimed
WO-2012076590-A1 NOVEL TRIAZOLE COMPOUNDS III F. HOFFMANN-LA ROCHE AG (CH) 2012-06-14 WO claimed
EP-2649064-B1 NOVEL TRIAZOLE COMPOUNDS III HOFFMANN LA ROCHE (CH) 2019-10-02 EP disclosed
EP-2649064-A1 NOVEL TRIAZOLE COMPOUNDS III F. Hoffmann-La Roche AG (CH) 2013-10-16 EP disclosed
US-8466181-B2 1,2,3-triazole-imidazole compounds HOFFMANN-LA ROCHE INC. (US) 2013-06-18 US disclosed
US-8466181-B2 1,2,3-triazole-imidazole compounds HOFFMANN-LA ROCHE INC. (US) 2013-06-18 US disclosed
US-20120149675-A1 1,2,3-TRIAZOLE-IMIDAZOLECOMPOUNDS HOFFMANN-LA ROCHE INC. 2012-06-14 US disclosed
US-20120149675-A1 1,2,3-TRIAZOLE-IMIDAZOLECOMPOUNDS HOFFMANN-LA ROCHE INC. 2012-06-14 US disclosed
WO-2012076590-A1 NOVEL TRIAZOLE COMPOUNDS III F. HOFFMANN-LA ROCHE AG (CH) 2012-06-14 WO disclosed
WO-2012076590-A1 NOVEL TRIAZOLE COMPOUNDS III F. HOFFMANN-LA ROCHE AG (CH) 2012-06-14 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 (1 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-20120149675-A1 1,2,3-TRIAZOLE-IMIDAZOLECOMPOUNDS GABRA5, GABRA1, GABRB1 WNT3A 2579/4885CYP2D6 526/4885MAPK8 4538/4885

“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.