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SCHEMBL3222415

SCHEMBL3222415

O=C(c1ccsc1)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)c(Cl)c4)C3)CC2)C1

nearest known ligand 0.48

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 11/20 0.45
▸ CCR3 P51677 6/20 0.41
▸ TACR2 P21452 3/20 0.39
▸ RHOC P08134 2/20 0.38
▸ RHOA P61586 2/20 0.38

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
SCHEMBL3222410 1.00 TACR1 (0.45) TACR1CCR3TACR2RHOCRHOA
SCHEMBL12809138 0.87 TACR1 (0.46) TACR1CCR3TACR2RHOCRHOA
SCHEMBL3080781 0.87 TACR1 (0.46) TACR1CCR3TACR2RHOCRHOA
SCHEMBL3086889 0.86 TACR1 (0.50) TACR1CCR3TACR2
SCHEMBL3086886 0.86 TACR1 (0.50) TACR1CCR3TACR2
SCHEMBL12809224 0.86 TACR1 (0.49) TACR1CCR3TACR2RHOCRHOA
SCHEMBL3088212 0.86 TACR1 (0.49) TACR1CCR3TACR2RHOCRHOA
SCHEMBL4819093 0.85 TACR1 (0.59) TACR1RHOA
SCHEMBL4819104 0.85 TACR1 (0.59) TACR1RHOA
SCHEMBL5211430 0.85 TACR1 (0.59) TACR1RHOA

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
US-7795261-B2 Substituted 1-piperidin-4-yl-4-pyrrolidin-3-yl-piperazine derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA NV (BE) 2010-09-14 — — US claimed
EP-1581518-B1 SUBSTITUTED 1-PIPERIDIN-4-YL-4-PYRROLIDIN-3-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA NV (BE) 2011-03-02 — — EP disclosed