SCHEMBL3544994

SCHEMBL3544994

c1nc2c(ccc3[nH]cc(C4CN5CCC4CC5)c32)o1

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 3/20 0.41
NOS1 P29475 3/20 0.41
CHRM2 P08172 2/20 0.36
CHRM4 P08173 2/20 0.36
CHRM5 P08912 2/20 0.36
CHRM1 P11229 2/20 0.36
CHRM3 P20309 2/20 0.36
CYP3A4 P08684 1/20 0.35
CYP2C19 P33261 1/20 0.35
NOS2 P35228 1/20 0.35
CHRNA7 P36544 1/20 0.34
HTR3A P46098 2/20 0.32
SLC6A4 P31645 1/20 0.32
CHRNB2 P17787 1/20 0.31
CHRNA4 P43681 1/20 0.31

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
Hydrochloric Acid SCHEMBL3549612 0.99 NOS3 (0.41) NOS3NOS1CHRM2CHRM4CHRM5
SCHEMBL5654535 0.80 NOS3 (0.39) NOS3NOS1CYP3A4CYP2C19NOS2
SCHEMBL3548801 0.80 NOS3 (0.38) NOS3NOS1CHRM2CHRM4CHRM5
Hydrochloric Acid SCHEMBL3545242 0.79 NOS3 (0.38) NOS3NOS1CHRM2CHRM4CHRM5
Hydrochloric Acid SCHEMBL5657593 0.79 NOS3 (0.38) NOS3NOS1CYP3A4CYP2C19NOS2
SCHEMBL3553067 0.77 NOS3 (0.36) NOS3NOS1CHRM2CHRM4CHRM5
SCHEMBL3546019 0.76 CHRM2 (0.39) NOS3NOS1CHRM2CHRM4CHRM5
SCHEMBL3543957 0.76 NOS3 (0.36) NOS3NOS1CHRM2CHRM4CHRM5
Hydrochloric Acid SCHEMBL3548838 0.76 NOS3 (0.36) NOS3NOS1CHRM2CHRM4CHRM5
SCHEMBL3547832 0.76 HTR1F (0.51) CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7741343-B2 6H-oxazolo[4,5 e]indole derivatives as nicotinic acetylcholine receptor ligands and/or serotonergic ligands MERCK PATENT GMBH (DE) 2010-06-22 US disclosed
US-20080051394-A1 6H-Oxazolo[4,5 e]indole derivatives as nicotinic acetylcholine receptor ligands and/or serotonergic ligands SCHIEMANN KAI 2008-02-28 US disclosed
US-7291633-B2 6H-oxazolo[4,5-e]indole derivatives as nicotinic acetylcholine receptor ligands and/or serotonergic ligands MERCK PATENT GMBH (DE) 2007-11-06 US disclosed
US-20050101649-A1 6H-oxazolo[4,5-e]indole derivatives as nicotinic acetylcholine receptor ligands and/or serotonergic ligands MERCK PATENT GMBH (DE) 2005-05-12 US disclosed
EP-1392699-B1 6H-OXAZOLO 4,5-E]INDOLE DERIVATIVES AS NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS AND/OR SEROTONERGIC LIGANDS MERCK PATENT GMBH (DE) 2005-03-16 EP disclosed
EP-1392699-A1 6H-OXAZOLO 4,5-E]INDOLE DERIVATIVES AS NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS AND/OR SEROTONERGIC LIGANDS MERCK PATENT GmbH (DE) 2004-03-03 EP disclosed
WO-2002088139-A1 6H-OXAZOLO[4,5-E]INDOLE DERIVATIVES AS NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS AND/OR SEROTONERGIC LIGANDS MERCK PATENT GMBH (DE) 2002-11-07 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 (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-20080051394-A1 6H-Oxazolo[4,5 e]indole derivatives as nicotinic acetylcholine receptor ligands and/or serotonergic ligands CHRM1, CHRNA5, CHRNA4 NOS3 1316/4885NOS1 1101/4885CHRM2 5/4885
US-20050101649-A1 6H-oxazolo[4,5-e]indole derivatives as nicotinic acetylcholine receptor ligands and/or serotonergic ligands CHRM1, CHRNA5, CHRNA4 NOS3 1462/4885NOS1 1157/4885CHRM2 4/4885

“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.