SCHEMBL224617

SCHEMBL224617

Nc1ncc(CCc2ccccc2)[nH]1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AOC3 Q16853 2/20 0.73
TAAR1 Q96RJ0 1/20 0.50
BACE1 P56817 1/20 0.50
MASP2 O00187 1/20 0.48
MAOA P21397 4/20 0.47
MAOB P27338 4/20 0.47
PDE10A Q9Y233 1/20 0.46
GPR84 Q9NQS5 1/20 0.45
ALDH1A1 P00352 1/20 0.44
MAPT P10636 1/20 0.44
RAB9A P51151 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
BRS3 P32247 1/20 0.43
DAO P14920 1/20 0.43

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
SCHEMBL23812457 0.87 AOC3 (0.67) AOC3BACE1MASP2MAOAMAOB
SCHEMBL12598581 0.85 AOC3 (1.00) AOC3TAAR1BACE1MASP2MAOB
SCHEMBL4245709 0.78 AOC3 (0.54) AOC3BACE1MASP2RAB9ASMN1; SMN2
SCHEMBL226272 0.77 HRH1 (0.55) AOC3TAAR1PDE10AGPR84BRS3
SCHEMBL10563288 0.77 TAAR1 (0.50) AOC3TAAR1BACE1PDE10AGPR84
SCHEMBL17283466 0.72 DAO (0.53) TAAR1MAOAMAOBGPR84ALDH1A1
SCHEMBL3947733 0.72 COMT (0.49) TAAR1BACE1MAOAMAOBGPR84
SCHEMBL7708037 0.72 AOC3 (0.51) AOC3DAO
SCHEMBL12598153 0.69 AOC3 (0.48) AOC3
SCHEMBL23824708 0.69 AOC3 (0.49) AOC3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8399463-B2 Imidazole derivatives HOFFMANN-LA ROCHE INC. (US) 2013-03-19 US claimed
US-20120004230-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO (DE) 2012-01-05 US claimed
US-20100204233-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO 2010-08-12 US claimed
US-20080146523-A1 IMIDAZOLE DERIVATIVES HOFFMANN-LA ROCHE INC. 2008-06-19 US claimed
US-8399463-B2 Imidazole derivatives HOFFMANN-LA ROCHE INC. (US) 2013-03-19 US disclosed
US-8399463-B2 Imidazole derivatives HOFFMANN-LA ROCHE INC. (US) 2013-03-19 US disclosed
US-8399463-B2 Imidazole derivatives HOFFMANN-LA ROCHE INC. (US) 2013-03-19 US disclosed
US-20120004230-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO (DE) 2012-01-05 US disclosed
US-20120004230-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO (DE) 2012-01-05 US disclosed
US-20120004230-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO (DE) 2012-01-05 US disclosed
US-20100204233-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO 2010-08-12 US disclosed
US-20100204233-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO 2010-08-12 US disclosed
US-20100204233-A1 IMIDAZOLE DERIVATIVES GALLEY GUIDO 2010-08-12 US disclosed
EP-2094668-A2 4-IMIDAZOLINES AS TAAR'S LIGANDS F. Hoffmann-Roche AG (CH) 2009-09-02 EP disclosed
WO-2008074679-A2 4-IMIDAZOLINES AS TAAR'S LIGANDS F. HOFFMANN-LA ROCHE AG (CH) 2008-06-26 WO disclosed
US-20080146523-A1 IMIDAZOLE DERIVATIVES HOFFMANN-LA ROCHE INC. 2008-06-19 US disclosed
US-20080146523-A1 IMIDAZOLE DERIVATIVES HOFFMANN-LA ROCHE INC. 2008-06-19 US disclosed
US-20080146523-A1 IMIDAZOLE DERIVATIVES HOFFMANN-LA ROCHE INC. 2008-06-19 US 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-20100204233-A1 IMIDAZOLE DERIVATIVES TAAR1, TAAR5, TACR1 AOC3 265/4885TAAR1 1/4885BACE1 3777/4885
US-20120004230-A1 IMIDAZOLE DERIVATIVES TAAR1, TAAR5, TACR1 AOC3 265/4885TAAR1 1/4885BACE1 3777/4885
US-20080146523-A1 IMIDAZOLE DERIVATIVES TAAR1, TAAR5, TACR1 AOC3 265/4885TAAR1 1/4885BACE1 3777/4885

“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.