SCHEMBL6606900

SCHEMBL6606900

COC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1.COC(=O)c1cc(N)cc(-c2ccccc2)c1

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.52
ALOX5 P09917 3/20 0.52
MAPT P10636 3/20 0.48
ALDH1A1 P00352 2/20 0.48
SMN1; SMN2 Q16637 2/20 0.48
POLB P06746 1/20 0.46
KMT2A Q03164 4/20 0.46
MEN1 O00255 3/20 0.45
LMNA P02545 1/20 0.44
HTT P42858 1/20 0.44
SLC6A4 P31645 1/20 0.44
GAA P10253 1/20 0.44
ERN1 O75460 1/20 0.43

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
SCHEMBL6162376 0.92 ALOX5 (0.59) ALOX5MAPTALDH1A1SMN1; SMN2POLB
SCHEMBL2491580 0.89 NPC1 (0.54) NPC1ALOX5MAPTALDH1A1SMN1; SMN2
SCHEMBL2723920 0.87 TSHR (0.53) NPC1MAPTALDH1A1KMT2AMEN1
SCHEMBL3659810 0.85 MAPT (0.50) NPC1ALOX5MAPTALDH1A1SMN1; SMN2
Phenylboronic Acid SCHEMBL6611114 0.84 ALOX5 (0.51) ALOX5MAPTALDH1A1SMN1; SMN2POLB
SCHEMBL1997115 0.84 NPC1 (0.70) NPC1ALOX5MAPTALDH1A1SMN1; SMN2
SCHEMBL7100948 0.84 NPC1 (0.66) NPC1MAPTALDH1A1SMN1; SMN2POLB
SCHEMBL8413415 0.84 HTT (0.56) NPC1ALOX5MAPTALDH1A1SMN1; SMN2
SCHEMBL8413418 0.81 HTT (0.51) ALOX5MAPTSMN1; SMN2POLBKMT2A
SCHEMBL311833 0.80 MEN1 (0.53) ALOX5MAPTSMN1; SMN2POLBKMT2A

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-1379516-A1 ALKOXYCARBONYLAMINO BENZOIC ACID OR ALKOXYCARBONYLAMINO TETRAZOLYL PHENYL DERIVATIVES AS IP ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2004-01-14 EP disclosed
WO-2002070500-A1 ALKOXYCARBONYLAMINO BENZOIC ACID OR ALKOXYCARBONYLAMINO TETRAZOLYL PHENYL DERIVATIVES AS IP ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2002-09-12 WO disclosed