SCHEMBL13634782

SCHEMBL13634782

COC[C@@H]1CN(c2ccc(NC(=O)c3csc(N4CCC(Oc5ncccn5)CC4)n3)c(C(=O)O)c2)CCO1

nearest known ligand 0.41

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
MALT1 Q9UDY8 1/20 0.40
IRAK4 Q9NWZ3 4/20 0.39
OPRK1 P41145 1/20 0.36
KMT2A Q03164 1/20 0.36
IDH1 O75874 2/20 0.36
SYK P43405 1/20 0.36
GPR6 P46095 1/20 0.35
MAPK14 Q16539 1/20 0.34

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
SCHEMBL13638992 0.95 IRAK4 (0.39) IRAK4OPRK1KMT2AIDH1SYK
SCHEMBL13638937 0.92 IRAK4 (0.38) IRAK4OPRK1KMT2AIDH1SYK
SCHEMBL13634602 0.89 IDH1 (0.40) MALT1IRAK4OPRK1KMT2AIDH1
SCHEMBL13634523 0.87 IDH1 (0.38) IRAK4OPRK1KMT2AIDH1GPR6
SCHEMBL13634783 0.87 IRAK4 (0.48) IRAK4OPRK1KMT2A
SCHEMBL13638779 0.86 MAP4K1 (0.39) IDH1SYKGPR6
SCHEMBL13634650 0.82 IRAK4 (0.50) IRAK4OPRK1KMT2A
SCHEMBL13638885 0.82 IRAK4 (0.47) IRAK4OPRK1KMT2AMAPK14
SCHEMBL13638818 0.82 DRD4 (0.41) KMT2A
SCHEMBL13638823 0.82 DRD4 (0.41) KMT2A

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-8304547-B2 Azolecarboxamide compound or salt thereof ASTELLAS PHARMA INC. (JP) 2012-11-06 US disclosed
US-8304547-B2 Azolecarboxamide compound or salt thereof ASTELLAS PHARMA INC. (JP) 2012-11-06 US disclosed