SCHEMBL6576584

SCHEMBL6576584

CC(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 6/20 0.58
MAPT P10636 4/20 0.55
TDP1 Q9NUW8 3/20 0.55
MAPK1 P28482 1/20 0.55
PTGES O14684 1/20 0.48
ATM Q13315 1/20 0.46
ALDH1A1 P00352 3/20 0.46
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
LMNA P02545 2/20 0.45
KDM4E B2RXH2 2/20 0.44
GAA P10253 1/20 0.44
CES2 O00748 2/20 0.44
CES1 P23141 2/20 0.44
TP53 P04637 2/20 0.43
HPGD P15428 1/20 0.43
HTT P42858 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL17769816 0.89 MAPT (0.56) ALOX5MAPTTDP1ALDH1A1MEN1
SCHEMBL10507286 0.89 ALOX5 (0.51) ALOX5MAPTTDP1MAPK1PTGES
SCHEMBL1142464 0.87 CES1 (0.53) ALOX5MAPTTDP1MAPK1ALDH1A1
SCHEMBL5708190 0.80 SMN1; SMN2 (0.57) ALOX5MAPTTDP1PTGESALDH1A1
SCHEMBL31504604 0.79 NPC1 (0.52) ALOX5MAPTTDP1MAPK1PTGES
SCHEMBL28159387 0.78 TSHR (0.57) MAPTTDP1ALDH1A1MEN1KMT2A
SCHEMBL18328175 0.78 TSHR (0.57) MAPTTDP1ALDH1A1MEN1KMT2A
SCHEMBL213819 0.78 TSHR (0.57) MAPTTDP1ALDH1A1MEN1KMT2A
SCHEMBL12246447 0.78 ADRB2 (0.54) ALOX5MAPTTDP1MAPK1ALDH1A1
SCHEMBL4732226 0.77 NSD2 (0.56) TDP1ALDH1A1LMNAKDM4EGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1254092-B1 RESOLUTION OF DL-RACEMIC MIXTURES DEGUSSA (DE) 2004-01-21 EP claimed
US-6673942-B1 PREFERENTIAL CRYSTALLIZATION, PHYSICAL SEPARATION DEGUSSA AG (DE) 2004-01-06 US claimed
EP-1254092-A1 RESOLUTION OF DL-RACEMIC MIXTURES Degussa AG (DE) 2002-11-06 EP claimed
WO-2001058835-A1 RESOLUTION OF DL-RACEMIC MIXTURES DEGUSSA AG (DE) 2001-08-16 WO claimed
EP-1254092-B1 RESOLUTION OF DL-RACEMIC MIXTURES DEGUSSA (DE) 2004-01-21 EP disclosed
US-6673942-B1 PREFERENTIAL CRYSTALLIZATION, PHYSICAL SEPARATION DEGUSSA AG (DE) 2004-01-06 US disclosed
EP-1254092-A1 RESOLUTION OF DL-RACEMIC MIXTURES Degussa AG (DE) 2002-11-06 EP disclosed
WO-2001058835-A1 RESOLUTION OF DL-RACEMIC MIXTURES DEGUSSA AG (DE) 2001-08-16 WO disclosed