SCHEMBL5708159

SCHEMBL5708159

O=C(OCc1ccc(F)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.57

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.57
ALDH1A1 P00352 2/20 0.51
MAPT P10636 2/20 0.49
ALOX5 P09917 2/20 0.48
PTGES O14684 1/20 0.48
RAB9A P51151 1/20 0.48
NPC1 O15118 1/20 0.48
KDM4E B2RXH2 1/20 0.47
GAA P10253 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
POLB P06746 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 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
SCHEMBL12856432 0.85 ALOX5 (0.61) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL2003642 0.85 KMT2A (0.53) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL5335470 0.82 KMT2A (0.60) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL8561986 0.79 KMT2A (0.55) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL27747363 0.77 KMT2A (0.53) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL9051523 0.77 NPC1 (0.61) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL12642453 0.77 KMT2A (0.60) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL258616 0.76 CYP3A4 (0.64) ALDH1A1MAPTALOX5PTGESNPC1
SCHEMBL417705 0.76 MAPT (0.60) HTTALDH1A1MAPTALOX5RAB9A
SCHEMBL1578827 0.76 SMN1; SMN2 (0.56) HTTALDH1A1MAPTALOX5RAB9A

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-1419126-B1 FLUOROUS NUCLEOPHILIC SUBSTITUTION OF ALCOHOLS AND REAGENTS FOR USE THEREIN UNIV PITTSBURGH (US) 2006-11-02 EP disclosed
US-6806357-B1 REACTING THE ALCOHOL AND A NUCLEOPHILE WITH AN AZODICARBOXYLATE AND A PHOSPHINE. AT LEAST ONE OF THE AZODICARBOXYLATE AND THE PHOSPHINE INCLUDES AT LEAST ONE FLUOROUS TAG UNIVERSITY OF PITTSBURGH 2004-10-19 US disclosed
EP-1419126-A1 FLUOROUS NUCLEOPHILIC SUBSTITUTION OF ALCOHOLS AND REAGENTS FOR USE THEREIN UNIVERSITY OF PITTSBURGH (US) 2004-05-19 EP disclosed
WO-2003016246-A1 FLUOROUS NUCLEOPHILIC SUBSTITUTION OF ALCOHOLS AND REAGENTS FOR USE THEREIN UNIVERSITY OF PITTSBURGH (US) 2003-02-27 WO disclosed