SCHEMBL21323313

SCHEMBL21323313

O=C(OCc1ccc(OCC(F)(F)F)c(F)c1)N1CCC2CN(C(=O)c3ccc4[nH]nnc4c3)CC2CC1

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ENPP2 Q13822 16/20 0.47
▸ ATXN2 Q99700 13/20 0.47
▸ DGAT2 Q96PD7 1/20 0.46
▸ ATM Q13315 1/20 0.39
▸ PTGDR2 Q9Y5Y4 2/20 0.38
▸ MEN1 O00255 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ HTR2A P28223 1/20 0.36
▸ ABAT P80404 1/20 0.36
▸ SIGMAR1 Q99720 1/20 0.36

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
SCHEMBL16963432 1.00 ENPP2 (0.47) ENPP2ATXN2DGAT2ATMPTGDR2
SCHEMBL16963254 0.89 ENPP2 (0.55) ENPP2ATXN2DGAT2HTR2AABAT
SCHEMBL21322858 0.88 ATXN2 (0.39) ENPP2ATXN2DGAT2PTGDR2MEN1
SCHEMBL16962814 0.88 ATXN2 (0.39) ENPP2ATXN2DGAT2PTGDR2MEN1
SCHEMBL16963433 0.87 ENPP2 (0.44) ENPP2ATXN2DGAT2ATMPTGDR2
SCHEMBL21323317 0.85 ENPP2 (0.47) ENPP2ATXN2DGAT2
SCHEMBL16962302 0.85 ENPP2 (0.47) ENPP2ATXN2DGAT2
SCHEMBL21323205 0.84 ENPP2 (0.61) ENPP2ATXN2DGAT2ATMPTGDR2
SCHEMBL16962386 0.84 ENPP2 (0.61) ENPP2ATXN2DGAT2ATMPTGDR2
SCHEMBL22043347 0.83 ENPP2 (0.62) ENPP2ATXN2DGAT2HTR2AABAT

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-2900669-B1 HEXAHYDROPYRROLO[3,4-C]PYRROLE DERIVATIVES AND RELATED COMPOUNDS AS AUTOTAXIN (ATX) INHIBITORS AND AS INHIBITORS OF THE LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION FOR TREATING E.G. RENAL DISEASES HOFFMANN LA ROCHE (CH) 2019-09-04 — — EP disclosed
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