SCHEMBL8245186

SCHEMBL8245186

CC(C)CN(NC(=O)c1ccc(CN2CCOCC2)cc1)c1nc(C#N)ncc1Br

nearest known ligand 0.83

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSL P07711 1/20 0.83
CTSB P07858 1/20 0.83
CTSS P25774 1/20 0.83
CTSK P43235 1/20 0.83
NPC1 O15118 1/20 0.43
JAK2 O60674 1/20 0.42
JAK3 P52333 1/20 0.42
MAPT P10636 2/20 0.41
TSHR P16473 1/20 0.41
KMT2A Q03164 3/20 0.41
HIF1A Q16665 2/20 0.41
EPAS1 Q99814 2/20 0.41
SMN1; SMN2 Q16637 3/20 0.40
LMNA P02545 1/20 0.40
ALDH1A1 P00352 2/20 0.40
POLB P06746 1/20 0.40
MAPK1 P28482 1/20 0.40
MEN1 O00255 1/20 0.40
CACNA1B Q00975 1/20 0.40
APBA1 Q02410 1/20 0.40

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
SCHEMBL5592618 0.93 CTSL (0.87) CTSLCTSBCTSSCTSKALDH1A1
SCHEMBL5593246 0.93 CTSL (0.87) CTSLCTSBCTSSCTSKALDH1A1
SCHEMBL5593209 0.92 CTSL (0.86) CTSLCTSBCTSSCTSKALDH1A1
SCHEMBL5592896 0.91 CTSS (1.00) CTSLCTSBCTSSCTSK
SCHEMBL8243091 0.91 CTSL (0.69) CTSLCTSBCTSSCTSKNPC1
SCHEMBL8241795 0.91 CTSL (0.69) CTSLCTSBCTSSCTSKNPC1
SCHEMBL5592822 0.89 CTSS (0.88) CTSLCTSBCTSSCTSKJAK2
SCHEMBL8236641 0.89 CTSL (0.66) CTSLCTSBCTSSCTSKNPC1
SCHEMBL8243182 0.87 CTSL (0.67) CTSLCTSBCTSSCTSKMAPT
Trifluoroacetic Acid SCHEMBL5592621 0.87 CTSL (0.78) 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-2007025776-A2 CYSTEINE PROTEASE INHIBITORS GLAXO GROUP LIMITED (GB) 2007-03-08 WO disclosed