SCHEMBL21313894

SCHEMBL21313894

O=C(c1ccc2[nH]nnc2c1)N1C=C2CN(C(=O)OCc3cc(F)cc(OC(F)(F)F)c3)CC2C1

nearest known ligand 0.52

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ENPP2 Q13822 16/20 0.52
▸ ATXN2 Q99700 13/20 0.52
▸ DGAT2 Q96PD7 1/20 0.46
▸ HTR2A P28223 1/20 0.35
▸ ABAT P80404 1/20 0.35
▸ SIGMAR1 Q99720 1/20 0.35
▸ CA2 P00918 1/20 0.33

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
SCHEMBL16962633 1.00 ENPP2 (0.52) ENPP2ATXN2DGAT2HTR2AABAT
SCHEMBL16962851 0.92 ENPP2 (0.49) ENPP2ATXN2DGAT2
SCHEMBL16963537 0.91 ENPP2 (0.57) ENPP2ATXN2DGAT2HTR2AABAT
SCHEMBL16962687 0.91 ENPP2 (0.57) ENPP2ATXN2DGAT2HTR2AABAT
SCHEMBL16963530 0.90 ENPP2 (0.47) ENPP2ATXN2DGAT2
SCHEMBL16962456 0.89 ENPP2 (0.48) ENPP2ATXN2DGAT2HTR2AABAT
SCHEMBL16963046 0.87 ENPP2 (0.45) ENPP2ATXN2DGAT2HTR2AABAT
SCHEMBL16962387 0.87 ENPP2 (0.45) ENPP2ATXN2DGAT2HTR2AABAT
SCHEMBL16963188 0.87 ENPP2 (0.45) ENPP2ATXN2DGAT2CA2
SCHEMBL21313892 0.86 ENPP2 (0.63) 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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