SCHEMBL8780989

SCHEMBL8780989

CS(=O)(=O)NCC(=O)N1CCC(C2CCCCC2)[C@@]1(CC(=O)O)C(=O)NCc1ccc(C(=N)N)cn1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
F2 P00734 11/20 0.40
KLKB1 P03952 2/20 0.36
RORC P51449 2/20 0.32
USP5 P45974 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
PROC P04070 2/20 0.31
F7 P08709 2/20 0.31
F10 P00742 1/20 0.31
NAMPT P43490 2/20 0.31
POLB P06746 1/20 0.31
ITGB3 P05106 1/20 0.31
ITGA2B P08514 1/20 0.31
F3 P13726 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
SCHEMBL8781082 0.87 F2 (0.43) F2KLKB1PROCF7F10
SCHEMBL8933142 0.68 F2 (0.40) F2F10
SCHEMBL8809674 0.67 NAMPT (0.37) F2F10NAMPT
SCHEMBL12514467 0.59 F2 (0.48) F2F7F10F3
SCHEMBL7047178 0.56 F2 (0.48) F2PROCF7F10F3
SCHEMBL25365161 0.56 KLKB1 (0.44) F2KLKB1F7NAMPTF3
SCHEMBL6476613 0.56 F2 (0.42) F2PROCF7F10F3
SCHEMBL8842315 0.55 ITGB3 (0.49) ITGB3ITGA2B
SCHEMBL19589282 0.55 KLKB1 (0.81) KLKB1
SCHEMBL8381838 0.54 DPP4 (0.43) POLB

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-0809651-A1 THROMBIN INHIBITORS BASF AKTIENGESELLSCHAFT (DE) 1997-12-03 EP disclosed
WO-1996024609-A1 THROMBIN INHIBITORS BASF AKTIENGESELLSCHAFT (DE) 1996-08-15 WO disclosed