SCHEMBL17997536

SCHEMBL17997536

CC(C)(C)[C@H]1CC[C@@H](Oc2ccc3cc(CN4CCC(OC(=O)O)CC4)ccc3c2)CC1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ENPP2 Q13822 7/20 0.50
▸ CCR3 P51677 2/20 0.48
▸ S1PR5 Q9H228 4/20 0.47
▸ MEN1 O00255 2/20 0.45
▸ KMT2A Q03164 2/20 0.45
▸ HRH1 P35367 1/20 0.45
▸ KCNH2 Q12809 1/20 0.45
▸ OPRK1 P41145 1/20 0.44
▸ MCHR1 Q99705 1/20 0.44
▸ ROCK2 O75116 1/20 0.44
▸ CCR2 P41597 1/20 0.44
▸ ROCK1 Q13464 1/20 0.44
▸ ADRB2 P07550 1/20 0.43

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
SCHEMBL16667317 1.00 ENPP2 (0.50) ENPP2CCR3S1PR5MEN1KMT2A
SCHEMBL17997523 0.96 ENPP2 (0.47) ENPP2CCR3S1PR5MEN1KMT2A
SCHEMBL16667015 0.94 ENPP2 (0.49) ENPP2CCR3S1PR5MEN1KMT2A
SCHEMBL16667001 0.91 ENPP2 (0.53) ENPP2CCR3S1PR5ROCK1
SCHEMBL17997517 0.90 ENPP2 (0.59) ENPP2CCR3MEN1KMT2AHRH1
SCHEMBL11027934 0.89 S1PR5 (0.60) ENPP2S1PR5MCHR1
SCHEMBL11027922 0.89 S1PR5 (0.60) ENPP2S1PR5MCHR1
SCHEMBL12471153 0.89 S1PR5 (0.60) ENPP2S1PR5MCHR1
SCHEMBL16667103 0.88 ROCK1 (0.48) ENPP2S1PR5KCNH2ROCK2CCR2
SCHEMBL16667013 0.88 ROCK1 (0.48) ENPP2S1PR5KCNH2ROCK2CCR2

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-3150590-B1 S1P MODULATING AGENTS BIOGEN MA INC (US) 2019-10-16 — — EP claimed
EP-2672823-B1 S1P MODULATING AGENTS BIOGEN MA INC (US) 2016-08-24 — — EP claimed
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