SCHEMBL9621177

SCHEMBL9621177

COc1cc2c(cc1[N+](=O)[O-])C=[C]CC2

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIRT6 Q8N6T7 1/20 0.40
ALDH1A1 P00352 5/20 0.39
TDP1 Q9NUW8 2/20 0.39
LMNA P02545 2/20 0.39
MAPT P10636 3/20 0.38
KDM4E B2RXH2 1/20 0.38
CYP3A4 P08684 1/20 0.38
ALOX15 P16050 1/20 0.38
PRKDC P78527 1/20 0.38
HSD17B10 Q99714 1/20 0.38
KMT2A Q03164 4/20 0.37
MEN1 O00255 3/20 0.37
RAB9A P51151 2/20 0.37
NPC1 O15118 1/20 0.36
TUBB4A P04350 2/20 0.36
TUBB P07437 2/20 0.36
TUBA3C P0DPH7 2/20 0.36
TUBA1B P68363 2/20 0.36
TUBA4A P68366 2/20 0.36
TUBB4B P68371 2/20 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
SCHEMBL9620977 0.80 MAOA (0.47) ALDH1A1MAPTKDM4ECYP3A4KMT2A
SCHEMBL10778338 0.72 ALDH1A1 (0.62) SIRT6ALDH1A1TDP1LMNAMAPT
SCHEMBL2060778 0.71 TDP1 (0.47) SIRT6ALDH1A1TDP1LMNAMAPT
SCHEMBL9620998 0.71 PDE4A (0.39) ALDH1A1MAPTKDM4ECYP3A4ALOX15
SCHEMBL9620937 0.70 KDM4E (0.45) ALDH1A1MAPTKDM4ECYP3A4
SCHEMBL6370055 0.70 ALDH1A1 (0.57) SIRT6ALDH1A1TDP1LMNAMAPT
SCHEMBL2062089 0.70 HTR2A (0.54) SIRT6ALDH1A1TDP1LMNAMAPT
SCHEMBL2574136 0.70 SIRT6 (0.57) SIRT6ALDH1A1TDP1LMNAMAPT
SCHEMBL9620795 0.70 TDP1 (0.41) ALDH1A1TDP1LMNAMAPTKDM4E
SCHEMBL9620797 0.69 PKM (0.42) ALDH1A1TDP1LMNAMAPTKDM4E

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0284359-B1 1,4-DISUBSTITUTED PIPERAZINE COMPOUNDS, THEIR PRODUCTION AND USE Takeda Chemical Industries, Ltd. (JP) 1992-01-08 EP disclosed
EP-0369810-A2 PAF antagonists as anti-hyperendothelinemia agents Takeda Chemical Industries, Ltd. (JP) 1990-05-23 EP disclosed
EP-0368670-A1 Trisubstituted piperazine compounds, their production and use Takeda Chemical Industries, Ltd. (JP) 1990-05-16 EP disclosed
EP-0284359-A1 1,4-Disubstituted piperazine compounds, their production and use Takeda Chemical Industries, Ltd. (JP) 1988-09-28 EP disclosed