SCHEMBL28038815

SCHEMBL28038815

O=C(NCCO)c1[c]c([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.38
MAPT P10636 4/20 0.38
LMNA P02545 3/20 0.38
MEN1 O00255 2/20 0.38
HTT P42858 1/20 0.38
PKM P14618 1/20 0.38
GAA P10253 2/20 0.37
ALDH1A1 P00352 3/20 0.36
HPGD P15428 3/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
TAAR1 Q96RJ0 1/20 0.35
POLB P06746 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34

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
SCHEMBL28038817 0.77 ALDH1A1 (0.44) KMT2AMAPTLMNAMEN1HTT
SCHEMBL10385920 0.76 KMT2A (0.44) KMT2AMAPTLMNAMEN1HTT
SCHEMBL4581245 0.75 LMNA (0.59) KMT2AMAPTLMNAMEN1HTT
SCHEMBL9516997 0.75 PKM (0.59) KMT2AMAPTLMNAMEN1HTT
SCHEMBL11099430 0.73 MAPK1 (0.47) KMT2AMAPTLMNAMEN1HTT
SCHEMBL9463456 0.73 KMT2A (0.49) KMT2AMAPTLMNAMEN1HTT
SCHEMBL11221464 0.73 POLB (0.41) KMT2AMAPTLMNAMEN1HTT
SCHEMBL18479 0.70 CYP19A1 (0.52) KMT2AMAPTLMNAMEN1HTT
SCHEMBL9513718 0.70 NPC1 (0.52) KMT2AMAPTLMNAMEN1HTT
SCHEMBL28039099 0.69 ALDH1A1 (0.46) KMT2AMAPTLMNAMEN1PKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-105051004-A Novel prodrugs and methods of use thereof AUCKLAND UNISERVICES LTD 2015-11-11 CN disclosed