SCHEMBL1662059

SCHEMBL1662059

CN(C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSL P07711 5/20 0.54
CASP3 P42574 2/20 0.53
CASP1 P29466 1/20 0.53
CASP9 P55211 1/20 0.53
CTSB P07858 3/20 0.53
CTSS P25774 3/20 0.53
CTSK P43235 3/20 0.53
APC P25054 3/20 0.52
CASP7 P55210 1/20 0.48
OPRK1 P41145 1/20 0.48
CAPN1 P07384 1/20 0.47
TACR1 P25103 2/20 0.46
MME P08473 2/20 0.46
ECE1 P42892 2/20 0.46

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
SCHEMBL1663151 0.89 CTSL (0.44) CTSLCASP3CASP1CASP9CTSB
SCHEMBL1662080 0.89 BACE1 (0.49)
SCHEMBL1660926 0.89 CTSL (0.56) CTSLCASP3CASP1CASP9CTSB
SCHEMBL1661176 0.86 CTSL (0.65) CTSLCASP3CASP1CASP9CTSB
SCHEMBL1661910 0.86 CTSL (0.65) CTSLCASP3CASP1CASP9CTSB
SCHEMBL1661066 0.84 AVPR1A (0.44)
SCHEMBL14778231 0.83 MME (0.63) CTSLCASP3CASP1CASP9CTSB
SCHEMBL2873941 0.83 MME (0.63) CTSLCASP3CASP1CASP9CTSB
SCHEMBL19252727 0.83 FOLH1 (0.47) CTSLCASP3CASP1CASP9CTSB
SCHEMBL1663148 0.83 APC (0.51) CTSLCASP3CASP1CASP9CTSB

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011048390-A2 GADD45BETA TARGETING AGENTS IMPERIAL INNOVATIONS LIMITED (GB) 2011-04-28 WO claimed
WO-2011048390-A2 GADD45BETA TARGETING AGENTS IMPERIAL INNOVATIONS LIMITED (GB) 2011-04-28 WO disclosed