SCHEMBL5209575

SCHEMBL5209575

COc1ccc(Nc2nc(-c3ccccc3)cc(N3CC[SH4]C(=O)C3=O)n2)cc1F

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GALR1 P47211 8/20 0.47
GALR2 O43603 6/20 0.47
ABCG2 Q9UNQ0 2/20 0.42
ABCB1 P08183 1/20 0.42
ABCC1 P33527 1/20 0.42
GSK3A P49840 1/20 0.39
GSK3B P49841 1/20 0.39
FLT3 P36888 3/20 0.38
ROCK2 O75116 2/20 0.38
AGTR1 P30556 1/20 0.37
IMPDH2 P12268 1/20 0.37
JAK2 O60674 2/20 0.37
JAK1 P23458 1/20 0.37
TYK2 P29597 1/20 0.37
JAK3 P52333 1/20 0.37
AURKA O14965 1/20 0.36
KIT P10721 1/20 0.36
IRAK4 Q9NWZ3 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
SCHEMBL3451772 0.78 GALR1 (0.56) GALR1GALR2ABCG2ABCB1ABCC1
SCHEMBL3453011 0.78 GALR1 (0.60) GALR1GALR2ABCG2ABCB1ABCC1
SCHEMBL3450563 0.78 GALR1 (0.58) GALR1GALR2ABCG2ABCB1ABCC1
SCHEMBL3450914 0.76 GALR1 (0.56) GALR1GALR2ABCG2ABCB1ABCC1
SCHEMBL3451556 0.67 HRH4 (0.56) GALR1GALR2IMPDH2AURKA
SCHEMBL3450918 0.67 TUBB4A (0.48) GALR1GALR2IMPDH2
SCHEMBL3450716 0.67 BCL6 (0.52) GALR1GALR2IMPDH2JAK2AURKA
SCHEMBL3449850 0.67 BCL6 (0.52) GALR1GALR2IMPDH2
SCHEMBL13127185 0.66 AGTR1 (0.54) ABCG2ABCB1ABCC1AGTR1IMPDH2
SCHEMBL3452098 0.66 MALT1 (0.47) GALR1GALR2

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-1796673-A2 NOVEL PYRIMIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION AND COMPOSITIONS CONTAINING THEM Reddy US Therapeutics, Inc. (US) 2007-06-20 EP claimed
WO-2006034473-A2 NOVEL PYRIMIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION AND COMPOSITIONS CONTAINING THEM REDDY US THERAPEUTICS, INC. (US) 2006-03-30 WO claimed