SCHEMBL1661913

SCHEMBL1661913

COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)ccc1O

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 2/20 0.52
ROCK1 Q13464 2/20 0.52
HPGDS O60760 4/20 0.50
PTPN1 P18031 2/20 0.48
PTPN2 P17706 1/20 0.48
LNPEP Q9UIQ6 3/20 0.47
ERAP1 Q9NZ08 2/20 0.47
ERAP2 Q6P179 1/20 0.47
APC P25054 3/20 0.47
MMP2 P08253 2/20 0.46
MME P08473 1/20 0.45
FOLH1 Q04609 1/20 0.45
GPR139 Q6DWJ6 1/20 0.44

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
SCHEMBL1662115 0.92 NPY4R (0.56) PTPN1PTPN2
SCHEMBL1660331 0.87 NPY4R (0.58) PTPN1PTPN2
SCHEMBL1661251 0.84 ROCK2 (0.51) ROCK2ROCK1HPGDSPTPN1PTPN2
SCHEMBL14099818 0.81 KISS1R (0.57) LNPEPERAP1ERAP2
SCHEMBL18334878 0.79 MME (0.60) LNPEPERAP1ERAP2MMEFOLH1
SCHEMBL28299473 0.78 CA2 (0.56) ROCK2ROCK1PTPN1
SCHEMBL1661910 0.78 CTSL (0.65) PTPN1APCMME
SCHEMBL1661176 0.78 CTSL (0.65) PTPN1APCMME
SCHEMBL34461857 0.77 CA2 (0.55) MMP2FOLH1
SCHEMBL6868451 0.74 MMP2 (0.61) HPGDSPTPN1PTPN2LNPEPERAP1

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