SCHEMBL4042676

SCHEMBL4042676

O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1)Oc1cccc2ccccc12

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTSB P07858 2/20 0.36
CTSS P25774 2/20 0.36
CTSK P43235 1/20 0.36
MAPK1 P28482 1/20 0.34
ALDH1A1 P00352 2/20 0.34
POLB P06746 1/20 0.34
MAPT P10636 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
ACE P12821 2/20 0.34
FKBP1A P62942 1/20 0.34
CTSL P07711 1/20 0.33
MC4R P32245 1/20 0.33
MC3R P41968 1/20 0.33
MC1R Q01726 1/20 0.33
ACE2 Q9BYF1 1/20 0.33
L3MBTL1 Q9Y468 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
SCHEMBL4042762 0.92 GAA (0.34) CTSBCTSSCTSKMAPK1ALDH1A1
SCHEMBL4041433 0.91 ALDH1A1 (0.35) CTSBCTSSALDH1A1POLBCTSL
SCHEMBL4047478 0.89 MC4R (0.37) CTSBCTSSCTSKACECTSL
SCHEMBL4045047 0.89 CTSL (0.37) CTSBCTSSCTSKPOLBMAPT
SCHEMBL4047615 0.88 CTSB (0.38) CTSBCTSSCTSKACEFKBP1A
SCHEMBL4046533 0.87 MAPK1 (0.36) CTSBCTSSCTSKMAPK1ALDH1A1
SCHEMBL4044768 0.85 CTSL (0.44) CTSBCTSSCTSKCTSL
SCHEMBL4048142 0.84 GAA (0.36) CTSBCTSSCTSKALDH1A1MAPT
SCHEMBL4050328 0.83 SCN9A (0.39) CTSBCTSSCTSKACEFKBP1A
SCHEMBL4044603 0.83 MC4R (0.37) CTSBCTSSCTSKPOLBCTSL

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