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SCHEMBL2484886

SCHEMBL2484886

C[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.O=C(O)c1ccc(-c2ccccc2)cc1

nearest known ligand 0.52

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 7/20 0.52
▸ RARA P10276 1/20 0.46
▸ RARB P10826 1/20 0.46
▸ RARG P13631 1/20 0.46
▸ TTR P02766 1/20 0.44
▸ GPBAR1 Q8TDU6 1/20 0.43
▸ GFER P55789 1/20 0.42
▸ HRH3 Q9Y5N1 1/20 0.42
▸ SLC9A1 P19634 1/20 0.40

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
SCHEMBL410127 0.92 S1PR1 (0.49) S1PR1RARARARBRARGTTR
SCHEMBL405390 0.92 S1PR1 (0.49) S1PR1RARARARBRARGTTR
SCHEMBL536168 0.92 S1PR1 (0.49) S1PR1RARARARBRARGTTR
SCHEMBL409116 0.92 S1PR1 (0.49) S1PR1RARARARBRARGTTR
Hydrochloric Acid SCHEMBL2810962 0.91 S1PR1 (0.48) S1PR1RARARARBRARGTTR
SCHEMBL1725667 0.85 S1PR1 (0.48) S1PR1RARARARBRARGTTR
SCHEMBL18373542 0.84 GFER (0.47) S1PR1TTRGPBAR1GFER
SCHEMBL410194 0.80 S1PR1 (0.50) S1PR1GPBAR1GFER
Hydrochloric Acid SCHEMBL16817128 0.79 S1PR1 (0.49) S1PR1GPBAR1GFER
SCHEMBL18569564 0.78 POLB (0.45) GFERHRH3

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
EP-2376484-A1 OXADIAZOLE FUSED HETEROCYCLIC DERIVATIVES USEFUL FOR THE TREATMENT OF MULTIPLE SCLEROSIS Merck Serono S.A. (CH) 2011-10-19 — — EP disclosed