Sugi Predict

Sugi Predict / Compounds / SCHEMBL4675798

SCHEMBL4675798

SCHEMBL4675798

CCOC(=O)OC1CC[N+]([O-])(c2cc(-c3ccccc3C)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1

nearest known ligand 0.54

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 18/20 0.54
▸ GPBAR1 Q8TDU6 2/20 0.38

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
SCHEMBL4670072 0.92 TACR1 (0.56) TACR1
SCHEMBL4673046 0.90 TACR1 (0.56) TACR1GPBAR1
SCHEMBL4672660 0.87 TACR1 (0.58) TACR1GPBAR1
SCHEMBL905366 0.85 TACR1 (0.73) TACR1GPBAR1
SCHEMBL4729266 0.84 TACR1 (0.61) TACR1
Water SCHEMBL4726783 0.83 TACR1 (0.60) TACR1
SCHEMBL4729153 0.83 TACR1 (0.64) TACR1GPBAR1
SCHEMBL4726864 0.82 TACR1 (0.65) TACR1GPBAR1
SCHEMBL4672500 0.81 TACR1 (0.57) TACR1
SCHEMBL4672424 0.81 TACR1 (0.61) TACR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1303490-B1 N-OXIDES AS NK1 RECEPTOR ANTAGONIST PRODRUGS OF 4-PHENYL-PYRIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-07-09 — — EP claimed