SCHEMBL3369984

SCHEMBL3369984

CC(N)(C#N)COc1cc(C#N)ccc1Oc1ccc(Cl)cc1Cl

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 4/20 0.54
SLC6A3 Q01959 3/20 0.54
KCNH2 Q12809 1/20 0.54
MRGPRX4 Q96LA9 2/20 0.44
AR P10275 3/20 0.44
TRPV4 Q9HBA0 5/20 0.42
TTR P02766 2/20 0.39
CYP19A1 P11511 1/20 0.38
SLC6A2 P23975 3/20 0.38
ESRRA P11474 1/20 0.37
FNTA P49354 1/20 0.37
FNTB P49356 1/20 0.37
PGGT1B P53609 1/20 0.37
NR1I2 O75469 1/20 0.37
LMNA P02545 1/20 0.37
PGR P06401 1/20 0.37
HSP90AA1 P07900 1/20 0.37
ADORA3 P0DMS8 1/20 0.37
MAPT P10636 1/20 0.37
HSPA5 P11021 1/20 0.37

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
SCHEMBL6390343 0.92 SLC6A4 (0.44) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL2399580 0.85 SIGMAR1 (0.41) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL3365226 0.77 SLC6A4 (0.64) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL5142950 0.77 TTR (0.48) SLC6A4SLC6A3KCNH2TTRSLC6A2
SCHEMBL3365987 0.76 SLC6A4 (0.56) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL15163299 0.75 SLC6A4 (0.48) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL9658647 0.74 SLC6A3 (0.59) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL2405308 0.73 SLC6A4 (0.43) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL2400494 0.73 SLC6A4 (0.43) SLC6A4SLC6A3KCNH2MRGPRX4AR
SCHEMBL2403497 0.73 SLC6A4 (0.43) SLC6A4SLC6A3KCNH2MRGPRX4AR

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
US-7705047-B2 Amidoacetonitrile derivatives NOVARTIS AG (CH) 2010-04-27 US disclosed
EP-1706373-B8 AMIDOACETONITRILE DERIVATIVES NOVARTIS AG (CH) 2010-01-06 EP disclosed
EP-1706373-B1 AMIDOACETONITRILE DERIVATIVES NOVARTIS AG (CH) 2009-11-18 EP disclosed
US-20070037881-A1 N-[1-cyano-1-methyl-2-(5-cyano-2-{2,4-dichlorophenoxy}-phenoxy)-ethyl]-4-trifluoromethoxybenzamide; etherification with a cyano-halobenzene in the presence of a basic catalyst; parasiticides, especially antihelmintics; veterinary medicine ELANCO TIERGESUNDHEIT AG (CH) 2007-02-15 US disclosed
EP-1706373-A1 AMIDOACETONITRILE DERIVATIVES Novartis AG (CH) 2006-10-04 EP disclosed
WO-2005058802-A1 ORGANIC COMPOUNDS NOVARTIS AG (CH) 2005-06-30 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-20070037881-A1 N-[1-cyano-1-methyl-2-(5-cyano-2-{2,4-dichlorophenoxy}-phenoxy)-ethyl]-4-trifluoromethoxybenzamide; etherification with a cyano-halobenzene in the presence of a basic catalyst; parasiticides, especially antihelmintics; veterinary medicine CMA1, H1-2, H1-0 SLC6A4 3459/4885SLC6A3 3589/4885KCNH2 88/4885

“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.