SCHEMBL4042329

SCHEMBL4042329

CC(C)CC(NC(=O)Oc1cc2ccccc2s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-]

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CTSK P43235 15/20 0.40
UTS2R Q9UKP6 1/20 0.36
TAS1R3 Q7RTX0 2/20 0.36
TAS1R1 Q7RTX1 2/20 0.36
TRPV4 Q9HBA0 1/20 0.36
CTSL P07711 4/20 0.34
CTSS P25774 3/20 0.34
CTSB P07858 2/20 0.34

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
SCHEMBL4050225 0.92 CTSK (0.35) CTSKUTS2R
SCHEMBL4048747 0.91 CTSK (0.39) CTSKCTSLCTSSCTSB
SCHEMBL4049257 0.90 CTSK (0.41) CTSKUTS2RTAS1R3TAS1R1TRPV4
SCHEMBL4049409 0.88 CTSK (0.42) CTSKCTSLCTSSCTSB
SCHEMBL4044566 0.88 CTSK (0.42) CTSKCTSLCTSSCTSB
SCHEMBL4041781 0.86 CTSK (0.39) CTSKTAS1R3TAS1R1CTSLCTSS
SCHEMBL4047763 0.86 CTSK (0.44) CTSKUTS2RCTSLCTSSCTSB
SCHEMBL4043387 0.85 CTSK (0.40) CTSKCTSLCTSSCTSB
SCHEMBL4043291 0.85 CTSK (0.40) CTSKCTSLCTSSCTSB
SCHEMBL4044439 0.84 CTSK (0.41) CTSKCTSLCTSSCTSB

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
EP-1546150-B1 PYRROLE DERIVATIVES AS INHIBITORS OF CYTEINE PROTEASES AMURA THERAPEUTICS LTD (GB) 2009-03-04 EP claimed