SCHEMBL1800732

SCHEMBL1800732

N=C(N)NCCC[C@H](N)C(=O)N(O)S(=O)(=O)c1cc(F)c(Oc2cccnc2)c(F)c1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAP2K1 Q02750 1/20 0.33
KMT2A Q03164 2/20 0.33
MEN1 O00255 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
TBXAS1 P24557 4/20 0.33
FFAR4 Q5NUL3 1/20 0.33
NAMPT P43490 2/20 0.32
ADRB2 P07550 1/20 0.32
ADRB1 P08588 1/20 0.32
ADRB3 P13945 1/20 0.32
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA9 Q16790 1/20 0.32
CDK2 P24941 1/20 0.31
FLT4 P35916 1/20 0.31
MAPT P10636 1/20 0.31

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
SCHEMBL4293042 0.90 LTA4H (0.33) CA12CA1CA2CA9
SCHEMBL1799336 0.86 F2 (0.34) CA12CA1CA2CA9
SCHEMBL3874559 0.85 NPY4R (0.36)
SCHEMBL1799060 0.85 SLC9A3 (0.36)
SCHEMBL1800587 0.85 SLC9A3 (0.33) CA12CA1CA2CA9
SCHEMBL4372334 0.82 LTA4H (0.40)
SCHEMBL1799153 0.80 EPHX2 (0.41) KMT2AMEN1NAMPTCA1CA2
SCHEMBL4371687 0.80 SMN1; SMN2 (0.36) CA12CA1CA2CA9
SCHEMBL1800730 0.79 ADAM17 (0.44)
SCHEMBL4375791 0.77 MMP2 (0.42) CA12CA1CA2CA9

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1461313-B1 HUMAN ADAM-10 INHIBITORS EXELIXIS INC (US) 2009-08-05 EP claimed
US-7951972-B2 Human adam-10 inhibitors EXELIXIS, INC. (US) 2011-05-31 US disclosed
EP-1461313-B1 HUMAN ADAM-10 INHIBITORS EXELIXIS INC (US) 2009-08-05 EP disclosed