SCHEMBL972823

SCHEMBL972823

CS(=O)(=O)c1cc(CC[N+](=O)[O-])[c]c(CC[N+](=O)[O-])c1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KCNJ1 P48048 1/20 0.39
KCNH2 Q12809 1/20 0.39
PKM P14618 3/20 0.35
MAPT P10636 2/20 0.34
LMNA P02545 1/20 0.34
GAA P10253 1/20 0.34
KMT2A Q03164 3/20 0.33
ALDH1A1 P00352 2/20 0.33
MEN1 O00255 2/20 0.33
KDM4E B2RXH2 1/20 0.33
MAPK1 P28482 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
PTGS2 P35354 3/20 0.31
ENPP2 Q13822 1/20 0.31

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
SCHEMBL971484 0.74 CYP3A4 (0.41) MAPTLMNAGAAKMT2AALDH1A1
SCHEMBL27798738 0.69
SCHEMBL973134 0.68 ALDH1A1 (0.43) KCNJ1KCNH2PKMMAPTLMNA
SCHEMBL28776141 0.64 LOX (0.34) KCNH2
SCHEMBL2536476 0.64 PKM (0.47) PKMMAPTGAAKMT2AMEN1
SCHEMBL1171984 0.63 CYP19A1 (0.52) KCNJ1KCNH2PKMMAPTLMNA
SCHEMBL4086848 0.63 KMT2A (0.48) KCNJ1KCNH2PKMMAPTLMNA
SCHEMBL1018886 0.63 ENPP2 (0.39) PKMMAPTLMNAGAAKMT2A
SCHEMBL970735 0.62 ALDH1A1 (0.37) MAPTLMNAGAAKMT2AALDH1A1
SCHEMBL4199969 0.62 PTGS2 (0.30) PTGS2

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
US-8568685-B2 Separation of nanostructures MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-10-29 US disclosed
US-20110011773-A1 Separation of Nanostructures MASSACHUSETTS INSTITUTE OF TECHNOLOGY 2011-01-20 US disclosed
EP-2225174-A2 SEPARATION OF NANOSTRUCTURES Massachusetts Institute of Technology (US) 2010-09-08 EP disclosed
WO-2009070240-A2 SEPARATION OF NANOSTRUCTURES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-06-04 WO disclosed