Sugi Predict

Sugi Predict / Compounds / SCHEMBL2898138

SCHEMBL2898138

SCHEMBL2898138

Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.44

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 19/20 0.44
▸ CYP3A4 P08684 2/20 0.42
▸ SIGMAR1 Q99720 2/20 0.42
▸ PTAFR P25105 1/20 0.41

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
SCHEMBL13200863 1.00 TACR1 (0.44) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL2851158 1.00 TACR1 (0.44) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL2799737 0.92 TACR1 (0.55) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL13200948 0.92 TACR1 (0.55) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL13200613 0.86 TACR1 (0.45) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL2900086 0.86 TACR1 (0.45) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL13200935 0.84 TACR1 (0.47) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL2802424 0.84 TACR1 (0.47) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL13201186 0.83 TACR1 (0.53) TACR1CYP3A4SIGMAR1PTAFR
SCHEMBL2803284 0.83 TACR1 (0.53) TACR1CYP3A4SIGMAR1PTAFR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2170064-A1 6.5-PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS Merck Sharp & Dohme Corp. (US) 2010-04-07 — — EP disclosed
WO-2009002770-A1 6.5-PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-12-31 — — WO disclosed