SCHEMBL8438573

SCHEMBL8438573

CCCCc1nc([N+](=O)[O-])c(Br)n1-c1ccc(C(=O)OC)cc1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.43
MAPT P10636 6/20 0.41
HTT P42858 4/20 0.40
POLB P06746 3/20 0.40
AGTR1 P30556 2/20 0.40
GRM2 Q14416 1/20 0.39
TLR7 Q9NYK1 3/20 0.39
LMNA P02545 3/20 0.38
NPSR1 Q6W5P4 1/20 0.38
AGTR2 P50052 1/20 0.38
MEN1 O00255 1/20 0.38
BLM P54132 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
TLR8 Q9NR97 3/20 0.38
MAPK1 P28482 1/20 0.37

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
SCHEMBL8434404 0.85 TLR7 (0.52) KMT2AMAPTAGTR1TLR7AGTR2
SCHEMBL8433990 0.74 MEN1 (0.42) KMT2AMAPTHTTPOLBTLR7
SCHEMBL8537440 0.73 ALDH1A1 (0.44) KMT2AMAPTHTTPOLBAGTR1
SCHEMBL4958333 0.72 LMNA (0.73) KMT2APOLBTLR7LMNAMEN1
SCHEMBL7156232 0.70 ESR1 (0.54) TLR7LMNATLR8MAPK1
SCHEMBL23507217 0.69 VCAM1 (0.56) KMT2AMAPTHTTAGTR1NPSR1
SCHEMBL8823613 0.67 ALDH1A1 (0.44) KMT2AMAPTAGTR1TLR7LMNA
Hexane SCHEMBL28004600 0.66 MGLL (0.63) KMT2AMAPTLMNAMEN1SMN1; SMN2
SCHEMBL7998324 0.65 VCAM1 (0.54) KMT2AMAPTHTTLMNANPSR1
SCHEMBL1792416 0.65 CYP4A11 (0.74) MAPTSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5929249-A ANGIOTENSIN II RECEPTOR ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1999-07-27 US disclosed
US-5728842-A ANGIOTENSIN II RECEPTOR ANTAGONIST SMITHKLINE BEECHAM CORPORATION (US) 1998-03-17 US disclosed
WO-1994000120-A1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 1994-01-06 WO disclosed