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SCHEMBL587171

SCHEMBL587171

CCOC(=O)CC(=O)C1CCN(C(=O)OC(=O)C2CCN(C(=O)OCc3ccccc3)C(c3nnnn3C)C2)C(c2nnnn2C)C1

nearest known ligand 0.42

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 9/20 0.42
▸ TMEM97 Q5BJF2 8/20 0.42
▸ NPC1 O15118 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.39
▸ RAB9A P51151 1/20 0.39

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
SCHEMBL587119 0.95 SIGMAR1 (0.45) SIGMAR1TMEM97NPC1ALDH1A1RAB9A
SCHEMBL587170 0.91 SIGMAR1 (0.42) SIGMAR1TMEM97NPC1ALDH1A1RAB9A
SCHEMBL586922 0.89 ALDH1A1 (0.49) SIGMAR1TMEM97NPC1ALDH1A1RAB9A
SCHEMBL586903 0.83 SMN1; SMN2 (0.51) SIGMAR1TMEM97NPC1RAB9A
SCHEMBL587054 0.81 MAPK1 (0.36) NPC1ALDH1A1RAB9A
SCHEMBL582341 0.80 SIGMAR1 (0.45) SIGMAR1TMEM97
SCHEMBL586771 0.78 SIGMAR1 (0.43) SIGMAR1TMEM97NPC1RAB9A
SCHEMBL2991989 0.76 TMEM97 (0.51) SIGMAR1TMEM97
SCHEMBL2991986 0.76 TMEM97 (0.51) SIGMAR1TMEM97
SCHEMBL586708 0.73 ALDH1A1 (0.42) NPC1ALDH1A1RAB9A

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-2417131-A1 ISOXAZOL-3(2H)-ONE ANALOGS AS THERAPEUTIC AGENTS AstraZeneca AB (SE) 2012-02-15 — — EP disclosed
WO-2010117323-A1 METHOD AND APPARATUS FOR PRODUCING HEAT ENERGY AND CARBON DIOXIDE ASTRAZENECA AB (SE) 2010-10-14 — — WO disclosed