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SCHEMBL30693136

SCHEMBL30693136

COC(=O)N[C@H]1CC[C@H](C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3F)C2)CC1

nearest known ligand 0.83

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 20/20 0.83
▸ TACR2 P21452 11/20 0.83
▸ TACR3 P29371 8/20 0.83
▸ CYP3A4 P08684 4/20 0.42
▸ CYP2D6 P10635 2/20 0.42
▸ CYP2C9 P11712 3/20 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
SCHEMBL15397663 0.92 TACR1 (0.70) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL15397664 0.92 TACR1 (0.70) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL30693236 0.91 TACR1 (1.00) TACR1TACR2TACR3
SCHEMBL30693229 0.88 TACR1 (0.81) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL30693144 0.88 TACR1 (0.85) TACR1TACR2TACR3
SCHEMBL1968773 0.86 TACR1 (0.64) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL1968771 0.86 TACR1 (0.64) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL30693183 0.86 TACR1 (0.91) TACR1TACR2TACR3
SCHEMBL30693222 0.86 TACR1 (0.90) TACR1TACR2TACR3
SCHEMBL30693199 0.86 TACR1 (0.90) TACR1TACR2TACR3

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
US-RE49686-E1 Nitrogen-containing heterocyclic compound and use of same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2023-10-10 — — US disclosed