SCHEMBL8534003

SCHEMBL8534003

CNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NCCCN)cc2)n1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MALT1 Q9UDY8 12/20 0.55
NFKB1 P19838 1/20 0.53
NFKB2 Q00653 1/20 0.53
RELA Q04206 1/20 0.53
PTGS2 P35354 5/20 0.52
PTGS1 P23219 3/20 0.52
EPHX2 P34913 1/20 0.52
CHRNA7 P36544 1/20 0.51
MEN1 O00255 1/20 0.48
KMT2A Q03164 1/20 0.48
ILK Q13418 1/20 0.45
CYP2C9 P11712 1/20 0.44

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
SCHEMBL9098983 0.86 PTGS2 (0.58) MALT1NFKB1NFKB2RELAPTGS2
SCHEMBL9105407 0.77 PTGS2 (0.56) MALT1PTGS2PTGS1EPHX2CHRNA7
SCHEMBL9100132 0.76 PTGS2 (0.56) MALT1PTGS2PTGS1EPHX2CHRNA7
SCHEMBL8537811 0.75 CHRNA7 (0.57) MALT1NFKB1NFKB2RELAPTGS2
SCHEMBL9105969 0.72 ILK (0.67) PTGS2PTGS1EPHX2CHRNA7ILK
SCHEMBL8794524 0.71 PTGS1 (0.64) MALT1NFKB1NFKB2RELAPTGS2
SCHEMBL8536452 0.70 CA9 (0.57) MALT1NFKB1NFKB2RELAPTGS2
SCHEMBL19839523 0.70 ILK (0.68) MALT1PTGS2PTGS1EPHX2CHRNA7
SCHEMBL9202586 0.70 MALT1 (0.56) MALT1NFKB1NFKB2RELAPTGS2
SCHEMBL9101594 0.69 ILK (0.64) MALT1NFKB1NFKB2RELAPTGS2

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-2642856-A1 INTEGRIN-LINKED KINASE INHIBITORS The Ohio State University Research Foundation (US) 2013-10-02 EP disclosed
WO-2012071310-A1 INTEGRIN-LINKED KINASE INHIBITORS THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION (US) 2012-05-31 WO disclosed