SCHEMBL5590944

SCHEMBL5590944

CN1CCN(C2CCN(Cc3ccc(C(=O)NN(CC4CCCC4)c4nc(C#N)ncc4Br)cc3)CC2)CC1

nearest known ligand 0.68

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSS P25774 5/20 0.68
CTSK P43235 5/20 0.68
CTSL P07711 4/20 0.68
CTSB P07858 1/20 0.68
CXCR3 P49682 6/20 0.40
HDAC6 Q9UBN7 1/20 0.38
TBK1 Q9UHD2 1/20 0.37
MBTD1 Q05BQ5 1/20 0.36
L3MBTL3 Q96JM7 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
HRH3 Q9Y5N1 2/20 0.36
ITK Q08881 1/20 0.36
CCR3 P51677 1/20 0.35
PRKAA2 P54646 2/20 0.35

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
SCHEMBL5591180 0.97 CTSS (0.68) CTSSCTSKCTSLCTSBCXCR3
Trifluoroacetic Acid SCHEMBL5591334 0.95 CTSS (0.62) CTSSCTSKCTSLCTSBCXCR3
SCHEMBL5591423 0.94 CTSS (0.76) CTSSCTSKCTSLCTSBHDAC6
Trifluoroacetic Acid SCHEMBL5591206 0.93 CTSS (0.62) CTSSCTSKCTSLCTSBCXCR3
SCHEMBL5591221 0.92 CTSS (0.56) CTSSCTSKCTSLCTSBCXCR3
SCHEMBL5591156 0.92 CTSS (0.56) CTSSCTSKCTSLCTSBCXCR3
SCHEMBL8242954 0.91 CTSS (0.55) CTSSCTSKCTSLCTSBCXCR3
SCHEMBL5591269 0.91 CTSL (0.57) CTSSCTSKCTSLCTSBCXCR3
SCHEMBL5591404 0.91 CTSS (0.67) CTSSCTSKCTSLCTSBHDAC6
SCHEMBL5591471 0.90 CTSS (0.69) CTSSCTSKCTSLCTSBHDAC6

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
WO-2007025774-A2 CYSTEINE PROTEASE INHIBITORS GLAXO GROUP LIMITED (GB) 2007-03-08 WO claimed
WO-2007025774-A2 CYSTEINE PROTEASE INHIBITORS GLAXO GROUP LIMITED (GB) 2007-03-08 WO disclosed