SCHEMBL5591440

SCHEMBL5591440

N#Cc1ncc(Br)c(N(CC2CCCC2)NC(=O)c2ccc(CN3CCC(CCOC(=O)C(F)(F)F)CC3)cc2)n1

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CTSL P07711 2/20 0.55
CTSS P25774 2/20 0.55
CTSK P43235 2/20 0.55
CTSB P07858 1/20 0.55
CHRM4 P08173 6/20 0.36
PRKAA2 P54646 6/20 0.35
CHRM2 P08172 2/20 0.34
CHRM1 P11229 1/20 0.34
HIF1A Q16665 1/20 0.34
EPAS1 Q99814 1/20 0.34
PRKAB2 O43741 1/20 0.34
PRKAG1 P54619 1/20 0.34
PRKAA1 Q13131 1/20 0.34
PRKAG3 Q9UGI9 1/20 0.34
PRKAG2 Q9UGJ0 1/20 0.34
PRKAB1 Q9Y478 1/20 0.34
NAMPT P43490 1/20 0.33

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
SCHEMBL5591210 0.94 CTSL (0.56) CTSLCTSSCTSKCTSBCHRM4
SCHEMBL5591482 0.93 CTSS (0.58) CTSLCTSSCTSKCTSBPRKAA2
SCHEMBL5591347 0.90 CTSL (0.56) CTSLCTSSCTSKCTSBPRKAA2
Trifluoroacetic Acid SCHEMBL5591438 0.89 CTSL (0.56) CTSLCTSSCTSKCTSBCHRM4
SCHEMBL5590923 0.89 CTSL (0.60) CTSLCTSSCTSKCTSBCHRM4
Trifluoroacetic Acid SCHEMBL5591207 0.88 CTSL (0.57) CTSLCTSSCTSKCTSBCHRM4
Trifluoroacetic Acid SCHEMBL5591343 0.87 CTSL (0.57) CTSLCTSSCTSKCTSBCHRM4
SCHEMBL5591422 0.87 CTSL (0.62) CTSLCTSSCTSKCTSBCHRM4
SCHEMBL5591383 0.86 CTSL (0.63) CTSLCTSSCTSKCTSBCHRM4
Trifluoroacetic Acid SCHEMBL5591441 0.85 CTSS (0.69) CTSLCTSSCTSKCTSB

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