SCHEMBL5042592

SCHEMBL5042592

O=C(c1cc([N+](=O)[O-])ccc1O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C(c1cc([N+](=O)[O-])ccc1OCCCO)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

nearest known ligand 0.58

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
SLC6A9 P48067 9/20 0.58
SLC6A5 Q9Y345 4/20 0.58
ENPP2 Q13822 6/20 0.54
LMNA P02545 2/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
MAPT P10636 1/20 0.48
IDE P14735 1/20 0.46
KCNH2 Q12809 1/20 0.46
ALDH1A1 P00352 1/20 0.45

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
SCHEMBL5133872 0.94 SLC6A9 (0.59) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL5133355 0.92 SLC6A9 (0.58) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL5047636 0.91 SLC6A9 (0.64) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL5037824 0.90 SLC6A9 (0.56) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL27669124 0.89 SLC6A9 (0.56) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL5048170 0.89 SLC6A9 (0.56) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL5041982 0.89 SLC6A9 (0.59) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL5047906 0.88 SLC6A9 (0.61) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL4421251 0.88 SLC6A9 (0.61) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2
SCHEMBL4420325 0.87 SLC6A9 (0.73) SLC6A9SLC6A5ENPP2LMNASMN1; SMN2

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-1656361-B1 PIPERAZINE WITH OR-SUBSTITUTED PHENYL GROUP AND THEIR USE AS GLYT1 INHIBITORS HOFFMANN LA ROCHE (CH) 2008-01-02 EP disclosed