SCHEMBL17560100

SCHEMBL17560100

O=C(O)N1CC(COc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C1

nearest known ligand 0.57

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAOB P27338 1/20 0.57
KDM4A O75164 1/20 0.49
MMP2 P08253 1/20 0.44
MMP9 P14780 1/20 0.44
CA12 O43570 1/20 0.41
CA9 Q16790 1/20 0.41
ALDH1A1 P00352 3/20 0.41
HTT P42858 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.40
APP P05067 1/20 0.39
GAA P10253 1/20 0.39
ENPP2 Q13822 1/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
ATM Q13315 1/20 0.39
KDM4E B2RXH2 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
SCHEMBL17554451 0.85 MAOB (0.54) MAOBKDM4AMMP2MMP9
SCHEMBL17560097 0.81 GLA (0.42) MAOBRAB9AKDM4E
SCHEMBL17560027 0.80 MAOB (0.55) MAOBKDM4AMMP2MMP9CA12
SCHEMBL17560123 0.80 MAOB (0.57) MAOBKDM4AMMP2MMP9CA12
SCHEMBL796697 0.78 MEN1 (0.49) ALDH1A1MEN1KMT2A
SCHEMBL17554392 0.78 MAOB (0.41) MAOBMMP2MMP9ALDH1A1HTT
SCHEMBL17560013 0.78 MAOB (0.41) MAOBMMP2MMP9ALDH1A1HTT
SCHEMBL17560010 0.78 MAOB (0.41) MAOBMMP2MMP9ALDH1A1HTT
SCHEMBL17554393 0.78 MAOB (0.41) MAOBMMP2MMP9ALDH1A1HTT
SCHEMBL3125878 0.77 MAOB (0.68) MAOBKDM4ACA12CA9ALDH1A1

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-3189059-A2 THIENOPYRROLES AS HISTONE DEMETHYLASE INHIBITORS Istituto Europeo di Oncologia S.r.l. (IT) 2017-07-12 EP disclosed
WO-2016034946-A2 THIENOPYRROLES AS HISTONE DEMETHYLASE INHIBITORS ISTITUTO EUROPEO DI ONCOLOGIA S.R.L. (IT) 2016-03-10 WO disclosed