SCHEMBL696757

SCHEMBL696757

CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 2/20 0.55
TDP1 Q9NUW8 1/20 0.53
MAPK1 P28482 1/20 0.51
POLB P06746 2/20 0.51
ALDH1A1 P00352 4/20 0.50
CES1 P23141 2/20 0.50
KMT2A Q03164 2/20 0.50
ADRB2 P07550 1/20 0.50
ADRB1 P08588 1/20 0.50
ADRB3 P13945 1/20 0.50
MEN1 O00255 1/20 0.50
KDM4E B2RXH2 1/20 0.50
LMNA P02545 1/20 0.50
TP53 P04637 1/20 0.50
MAPT P10636 1/20 0.50
HPGD P15428 1/20 0.50
HTT P42858 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
NPSR1 Q6W5P4 1/20 0.50
CA1 P00915 2/20 0.49

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
SCHEMBL16398113 0.85 NPC1 (0.57) L3MBTL1TDP1MAPK1POLBALDH1A1
SCHEMBL4809726 0.85 ALDH1A1 (0.60) L3MBTL1TDP1MAPK1POLBALDH1A1
SCHEMBL20548897 0.83 TSHR (0.59) TDP1MAPK1POLBALDH1A1CES1
SCHEMBL9420685 0.83 ADRB2 (0.56) L3MBTL1TDP1MAPK1POLBALDH1A1
SCHEMBL16169034 0.82 MAPK1 (0.53) L3MBTL1TDP1MAPK1POLBALDH1A1
SCHEMBL28754539 0.82 ALDH1A1 (0.53) L3MBTL1TDP1MAPK1POLBALDH1A1
SCHEMBL9589298 0.82 L3MBTL1 (0.54) L3MBTL1MAPK1POLBALDH1A1KMT2A
SCHEMBL10730495 0.82 L3MBTL1 (0.54) L3MBTL1MAPK1POLBALDH1A1KMT2A
SCHEMBL20597997 0.82 TDP1 (0.47) TDP1MAPK1POLBALDH1A1CES1
SCHEMBL1142464 0.80 CES1 (0.53) L3MBTL1TDP1MAPK1POLBALDH1A1

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-2423211-B1 PROCESSES FOR PRODUCING (1S,6S)- OR (1R,6R)-CIS-2,8-DIAZABICYCLO[4.3.0]NONANE AND INTERMEDIATE THEREOF KANEKA CORP (JP) 2014-04-16 EP disclosed
EP-2423211-A1 PROCESSES FOR PRODUCING (1S,6S)- OR (1R,6R)-CIS-2,8-DIAZABICYCLO[4.3.0]NONANE AND INTERMEDIATE THEREOF Kaneka Corporation (JP) 2012-02-29 EP disclosed