Sugi Predict

Sugi Predict / Compounds / SCHEMBL2900086

SCHEMBL2900086

SCHEMBL2900086

Cc1ccccc1[C@H]1[C@@H]2CN(C3=CC(=O)OC3)C[C@H]2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.45

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 19/20 0.45
▸ SIGMAR1 Q99720 2/20 0.41
▸ PTAFR P25105 1/20 0.41
▸ CYP3A4 P08684 2/20 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
SCHEMBL13200613 1.00 TACR1 (0.45) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL13200543 0.92 TACR1 (0.56) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL2802424 0.89 TACR1 (0.47) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL13200935 0.89 TACR1 (0.47) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL13200863 0.86 TACR1 (0.44) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL2898138 0.86 TACR1 (0.44) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL2851158 0.86 TACR1 (0.44) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL2801048 0.83 TACR1 (0.51) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL13200614 0.83 TACR1 (0.51) TACR1SIGMAR1PTAFRCYP3A4
SCHEMBL13201186 0.82 TACR1 (0.53) TACR1SIGMAR1PTAFRCYP3A4

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