SCHEMBL3677871

SCHEMBL3677871

NC(=O)c1cc(-c2ccc(CCO)cc2)sc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.44
IKBKB O14920 4/20 0.43
CHEK1 O14757 8/20 0.42
PKM P14618 1/20 0.39
JAK2 O60674 3/20 0.38
MEN1 O00255 1/20 0.38
EIF2AK2 P19525 1/20 0.38
KMT2A Q03164 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38
JAK3 P52333 1/20 0.36
SIRT1 Q96EB6 1/20 0.36

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
SCHEMBL3673887 0.80 IKBKB (0.63) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3511240 0.79 MAPK1 (0.44) TSHRIKBKBCHEK1JAK2MEN1
SCHEMBL3512115 0.78 JAK2 (0.47) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3508888 0.77 IKBKB (0.40) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3508956 0.74 CASP1 (0.41) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3509176 0.73 IKBKB (0.36) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3509073 0.72 IKBKB (0.37) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3507361 0.72 JAK2 (0.37) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3509187 0.72 JAK2 (0.41) IKBKBCHEK1JAK2MEN1EIF2AK2
SCHEMBL3509183 0.72 JAK2 (0.41) IKBKBCHEK1JAK2MEN1KMT2A

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-2166846-A1 INHIBITORS OF JANUS KINASES Merck Sharp & Dohme Corp. (US) 2010-03-31 EP disclosed
WO-2008156726-A1 INHIBITORS OF JANUS KINASES MERCK & CO., INC. (US) 2008-12-24 WO disclosed