SCHEMBL4434133

SCHEMBL4434133

O=C(O)CC1(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)CCCCC1I

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.44
THRB P10828 1/20 0.40
MEN1 O00255 1/20 0.39
ALDH1A1 P00352 1/20 0.39
KMT2A Q03164 1/20 0.39
TP53 P04637 1/20 0.39
EPHX1 P07099 2/20 0.38
FAAH O00519 2/20 0.37
TRPV1 Q8NER1 1/20 0.37
CYP1A2 P05177 1/20 0.36
CYP2D6 P10635 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
HTT P42858 1/20 0.36
BCL9 O00512 1/20 0.36
CTNNB1 P35222 1/20 0.36
GAA P10253 1/20 0.35
HTR2A P28223 1/20 0.35

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
SCHEMBL3335231 0.80 MGLL (0.50) MGLLTHRBMEN1ALDH1A1KMT2A
SCHEMBL25381206 0.72 MGLL (0.56) MGLLTHRBMEN1KMT2ATP53
SCHEMBL31414907 0.72 MGLL (0.56) MGLLTHRBMEN1KMT2AFAAH
SCHEMBL31715409 0.72 ALDH1A1 (0.57) MGLLALDH1A1EPHX1FAAHTRPV1
SCHEMBL4433141 0.70 MGLL (0.52) MGLLTHRBMEN1ALDH1A1KMT2A
SCHEMBL31715640 0.70 MGLL (0.56) MGLLALDH1A1FAAHTRPV1CYP1A2
SCHEMBL31715825 0.69 MGLL (0.59) MGLLALDH1A1FAAHTRPV1L3MBTL1
SCHEMBL31414904 0.69 MGLL (0.53) MGLLTHRBALDH1A1KMT2ATP53
SCHEMBL22370754 0.69 MGLL (0.47) MGLLTHRBMEN1ALDH1A1KMT2A
SCHEMBL18703462 0.68 MGLL (0.78) MGLLMEN1KMT2AFAAHTRPV1

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-2118052-A2 NOVEL PRODRUGS Sun Pharma Advanced Research Company Ltd (IN) 2009-11-18 EP disclosed
WO-2008111096-A2 NOVEL PRODRUGS SUN PHARMA ADVANCED RESEARCH COMPANY LTD (IN) 2008-09-18 WO disclosed