SCHEMBL7436831

SCHEMBL7436831

CC(CCC(=O)NCC#N)Cc1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1

nearest known ligand 0.64

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTSL P07711 11/20 0.64
CTSB P07858 11/20 0.64
CTSS P25774 11/20 0.64
CTSK P43235 9/20 0.64
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
MAPT P10636 4/20 0.41
ALDH1A1 P00352 3/20 0.41
LMNA P02545 3/20 0.41
KDM4E B2RXH2 1/20 0.40
RXFP1 Q9HBX9 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
MAPK1 P28482 2/20 0.39
HTT P42858 1/20 0.38

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
SCHEMBL7446518 0.96 CTSL (0.64) CTSLCTSBCTSSCTSKMAPT
SCHEMBL7398927 0.91 CTSK (0.63) CTSLCTSBCTSSCTSKMEN1
SCHEMBL7401645 0.90 CTSL (0.60) CTSLCTSBCTSSCTSKMEN1
SCHEMBL7397511 0.83 CTSL (0.51) CTSLCTSBCTSSCTSK
SCHEMBL7394745 0.83 CTSL (0.59) CTSLCTSBCTSSCTSK
SCHEMBL4716426 0.78 CTSK (1.00) CTSLCTSBCTSSCTSK
SCHEMBL7392893 0.78 CTSL (0.55) CTSLCTSBCTSSCTSKMEN1
SCHEMBL7399686 0.74 CTSS (0.47) CTSLCTSBCTSSCTSK
SCHEMBL7399397 0.74 CTSL (0.49) CTSLCTSBCTSSCTSK
SCHEMBL4714257 0.74 CTSL (1.00) CTSLCTSBCTSSCTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2001049288-A9 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2001-10-25 WO claimed