SCHEMBL2828586

SCHEMBL2828586

COc1ccc(-n2cnc(C)c2)c(C#N)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNA5 P22460 1/20 0.45
KCNH2 Q12809 1/20 0.45
SCN9A Q15858 1/20 0.45
PSEN1 P49768 12/20 0.43
PSEN2 P49810 12/20 0.43
APH1B Q8WW43 12/20 0.43
NCSTN Q92542 12/20 0.43
APH1A Q96BI3 12/20 0.43
PSENEN Q9NZ42 12/20 0.43
MAOA P21397 1/20 0.41
MAOB P27338 1/20 0.41
KDM4E B2RXH2 1/20 0.40
GAA P10253 1/20 0.40
MAPT P10636 1/20 0.40
HSD17B10 Q99714 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP19A1 P11511 1/20 0.40
CYP2C9 P11712 1/20 0.40

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
SCHEMBL2824263 0.84 PSEN1 (0.44) KCNA5KCNH2SCN9APSEN1PSEN2
SCHEMBL2828723 0.82 PSEN1 (0.43) SCN9APSEN1PSEN2APH1BNCSTN
SCHEMBL2822671 0.80 PSEN1 (0.42) SCN9APSEN1PSEN2APH1BNCSTN
SCHEMBL2824888 0.80 PSEN1 (0.49) KCNA5KCNH2SCN9APSEN1PSEN2
SCHEMBL1038927 0.80 KDM4E (0.56) KCNH2SCN9APSEN1PSEN2APH1B
SCHEMBL2825198 0.80 PSEN1 (0.44) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL29637047 0.80 KDM4E (0.56) KCNH2SCN9APSEN1PSEN2APH1B
SCHEMBL1239907 0.80 PSEN1 (0.42) KCNH2SCN9APSEN1PSEN2APH1B
SCHEMBL3040146 0.78 PSEN1 (0.41) SCN9APSEN1PSEN2APH1BNCSTN
SCHEMBL2828426 0.77 PSEN1 (0.47) PSEN1PSEN2APH1BNCSTNAPH1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1937688-B1 IMIDAZO BENZODIAZEPINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2010-08-11 EP disclosed
US-7507729-B2 for the treatment of cognitive disorders, anxiety, schizophrenia, and Alzheimer's disease; ligands; GABA A alpha 5 receptor inhibitors; 3-bromo-10-chloro-6-(2-oxo-pyrrolidin-1-ylmethyl)-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine HOFFMANN-LA ROCHE INC. (US) 2009-03-24 US disclosed
US-7432256-B2 Substitued imidazo [1,5-A][1,2,4]triazolo[1,5-D][1,4]benzodiazepine derivatives HOFFMAN-LA ROCHE INC. (US) 2008-10-07 US disclosed
EP-1828194-B1 TETRACYCLIC IMIDAZO-BENZODIAZEPINES AS GABA RECEPTORS MODULATORS HOFFMANN LA ROCHE (CH) 2008-05-28 EP disclosed
US-20070082890-A1 Substituted imidazo-[1,5-a][1,2,4]triazolo[1,5-d][1,4] benzodiazepine derivatives BANK OF AMERICA, N.A., AS ADMINISTRATIVE AGENT 2007-04-12 US disclosed
US-20060128691-A1 Substituted imidazo[1,5-A][1,2,4]triazolo[1,5-D][1,4]benzodiazepine derivatives HOFFMANN-LA ROCHE INC. 2006-06-15 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 (2 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-20060128691-A1 Substituted imidazo[1,5-A][1,2,4]triazolo[1,5-D][1,4]benzodiazepine derivatives GABRA3, GABRA5, GABRA1 KCNA5 201/4885KCNH2 668/4885SCN9A 763/4885
US-20070082890-A1 Substituted imidazo-[1,5-a][1,2,4]triazolo[1,5-d][1,4] benzodiazepine derivatives GABRA5, GABRA1, GABRA4 KCNA5 128/4885KCNH2 920/4885SCN9A 666/4885

“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.