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Sugi Predict / Compounds / SCHEMBL1979472

SCHEMBL1979472

SCHEMBL1979472

COc1cc(CN2CC(C(=O)O)C2)cc(-c2cccs2)c1OCCCCCc1ccccc1.O=C(O)C1CN(Cc2ccc(OCCCCCCc3ccccc3)c(-c3cccs3)c2)C1

nearest known ligand 0.47

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 18/20 0.47
▸ S1PR5 Q9H228 12/20 0.47
▸ S1PR4 O95977 3/20 0.46
▸ S1PR3 Q99500 9/20 0.43
▸ PDCD1 Q15116 1/20 0.42
▸ CD274 Q9NZQ7 1/20 0.42

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
SCHEMBL1978012 0.95 S1PR1 (0.46) S1PR1S1PR5S1PR4S1PR3PDCD1
SCHEMBL1979473 0.95 S1PR1 (0.42) S1PR1S1PR5S1PR4S1PR3PDCD1
SCHEMBL1977547 0.91 S1PR1 (0.51) S1PR1S1PR5S1PR4S1PR3
SCHEMBL1978561 0.91 S1PR1 (0.51) S1PR1S1PR5S1PR4S1PR3
SCHEMBL1981594 0.84 S1PR1 (0.49) S1PR1S1PR5S1PR4S1PR3
SCHEMBL1978594 0.81 S1PR1 (0.46) S1PR1S1PR5S1PR4S1PR3
SCHEMBL1978057 0.81 S1PR5 (0.48) S1PR1S1PR5S1PR4S1PR3
SCHEMBL1981574 0.81 SLC6A9 (0.50) S1PR1S1PR5S1PR4S1PR3
SCHEMBL1981219 0.80 S1PR1 (0.49) S1PR1S1PR5S1PR4S1PR3
SCHEMBL1978218 0.80 S1PR5 (0.55) S1PR1S1PR5S1PR4S1PR3

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
EP-2504328-A1 NOVEL COMPOUNDS AS RECEPTOR MODULATORS WITH THERAPEUTIC UTILITY Allergan, Inc. (US) 2012-10-03 — — EP claimed
WO-2011066179-A1 NOVEL COMPOUNDS AS RECEPTOR MODULATORS WITH THERAPEUTIC UTILITY ALLERGAN, INC. (US) 2011-06-03 — — WO claimed