SCHEMBL9729918

SCHEMBL9729918

COc1ccc2c(c1)OCC(C(=O)N(C)O)=C2

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 4/20 1.00
NR1H4 Q96RI1 2/20 0.60
CA12 O43570 2/20 0.52
CA9 Q16790 2/20 0.52
MAOB P27338 2/20 0.47
SHMT2 P34897 1/20 0.47
NFKB1 P19838 2/20 0.47
NFKB2 Q00653 2/20 0.47
RELA Q04206 2/20 0.47
NPC1 O15118 2/20 0.47
RAB9A P51151 2/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
ALDH1A1 P00352 2/20 0.44
MAPT P10636 3/20 0.44
GAA P10253 2/20 0.44
MEN1 O00255 1/20 0.44
HSP90AA1 P07900 1/20 0.44
HTT P42858 1/20 0.44
KMT2A Q03164 1/20 0.44
CA2 P00918 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
SCHEMBL432850 0.83 ALOX5 (0.71) ALOX5NR1H4CA12CA9MAOB
SCHEMBL10470600 0.83 ALOX5 (0.71) ALOX5NR1H4CA12CA9MAOB
SCHEMBL9729599 0.77 ALOX5 (1.00) ALOX5CA12CA9MAOBNFKB1
SCHEMBL22059556 0.76 ALOX5 (0.61) ALOX5NR1H4CA12CA9MAOB
SCHEMBL5508253 0.75 ALOX5 (0.60) ALOX5NR1H4CA12CA9MAOB
SCHEMBL9729757 0.75 ALOX5 (0.72) ALOX5ALOX12
SCHEMBL3128348 0.75 NR1H4 (0.61) ALOX5NR1H4CA12CA9SHMT2
SCHEMBL10470595 0.74 ALOX5 (0.59) ALOX5NR1H4CA12CA9MAOB
SCHEMBL10470596 0.74 ALOX5 (0.59) ALOX5NR1H4CA12CA9MAOB
SCHEMBL30572528 0.74 NPC1 (0.69) ALOX5NR1H4CA12CA9MAOB

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
US-5155130-A Lipoxygenase inhibitors CIBA-GEIGY CORPORATION (US) 1992-10-13 US disclosed
EP-0412939-A2 Certain benzopyran and benzothiopyran derivatives CIBA-GEIGY AG (CH) 1991-02-13 EP disclosed