Sugi Predict

Sugi Predict / Compounds / SCHEMBL30693229

SCHEMBL30693229

SCHEMBL30693229

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)cn3)C2)CC1

nearest known ligand 0.81

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 20/20 0.81
▸ TACR2 P21452 11/20 0.81
▸ TACR3 P29371 11/20 0.81
▸ CYP3A4 P08684 2/20 0.38
▸ CYP2D6 P10635 2/20 0.38
▸ CYP2C9 P11712 1/20 0.37

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
SCHEMBL30693137 0.93 TACR1 (0.70) TACR1TACR2TACR3
SCHEMBL15397587 0.92 TACR1 (0.76) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL15397586 0.92 TACR1 (0.76) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL30693236 0.89 TACR1 (1.00) TACR1TACR2TACR3
SCHEMBL30693136 0.88 TACR1 (0.83) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL1969450 0.87 TACR1 (0.80) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL1969448 0.87 TACR1 (0.80) TACR1TACR2TACR3CYP3A4CYP2D6
SCHEMBL15397562 0.85 TACR1 (0.68) TACR1TACR2TACR3CYP3A4
SCHEMBL15397563 0.85 TACR1 (0.68) TACR1TACR2TACR3CYP3A4
SCHEMBL1971604 0.85 TACR1 (1.00) 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