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SCHEMBL30693126

SCHEMBL30693126

CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)N2C[C@@H](N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)[C@H](c3ccc(F)cc3)C2)CC1

nearest known ligand 0.52

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 19/20 0.52
▸ TACR2 P21452 5/20 0.52
▸ TACR3 P29371 3/20 0.52
▸ CYP3A4 P08684 1/20 0.36
▸ CYP2D6 P10635 1/20 0.36

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
SCHEMBL30693123 0.93 TACR1 (0.60) TACR1TACR2TACR3
SCHEMBL15397475 0.89 TACR1 (0.49) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL15397474 0.89 TACR1 (0.49) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL1972685 0.84 TACR1 (0.46) TACR1TACR3
Hydrochloric Acid SCHEMBL1971265 0.84 TACR1 (0.45) TACR1TACR2TACR3CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL1971263 0.84 TACR1 (0.45) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL1973060 0.84 TACR1 (0.59) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL1969729 0.83 TACR1 (0.44) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL1969731 0.83 TACR1 (0.44) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL15463458 0.83 TACR1 (0.46) TACR1TACR2TACR3CYP3A4CYP2D6

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