SCHEMBL4043622

SCHEMBL4043622

Cc1c(OC(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)c2ccc[n+]([O-])c2)oc2ccccc12

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSK P43235 15/20 0.39
CTSL P07711 9/20 0.33
CTSS P25774 7/20 0.33
CTSB P07858 3/20 0.33
L3MBTL1 Q9Y468 1/20 0.32
HTRA1 Q92743 1/20 0.32
MAPT P10636 1/20 0.32
CTSV O60911 1/20 0.32
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA9 Q16790 1/20 0.32

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
SCHEMBL4040779 0.93 CTSV (0.34) CTSKCTSLCTSSL3MBTL1MAPT
SCHEMBL4045411 0.93 PREP (0.33) CTSKL3MBTL1MAPTKDM4EALDH1A1
SCHEMBL4043854 0.90 CTSK (0.39) CTSKCTSLCTSSCTSBL3MBTL1
SCHEMBL4046064 0.90 SMN1; SMN2 (0.35) CTSKCTSSCTSBL3MBTL1MAPT
SCHEMBL4039790 0.89 CTSK (0.39) CTSKCTSLCTSSCTSBCTSV
SCHEMBL4042413 0.86 CTSK (0.40) CTSKCTSLCTSSCTSBCTSV
SCHEMBL4048016 0.86 CTSK (0.46) CTSKCTSLCTSSCTSBCTSV
SCHEMBL4040797 0.84 CTSV (0.33) CTSKCTSLCTSSL3MBTL1CTSV
SCHEMBL4045316 0.83 CTSK (0.40) CTSKCTSLCTSSCTSBHTRA1
SCHEMBL4049252 0.83 CTSK (0.39) CTSKCTSLCTSSCTSBCTSV

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 disclosed