SCHEMBL3376606

SCHEMBL3376606

CC1(COc2ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc2)COC1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.46
CTSS P25774 1/20 0.45
CTSK P43235 1/20 0.45
ITGB3 P05106 1/20 0.40
ITGA2B P08514 1/20 0.40
ATM Q13315 2/20 0.39
S1PR3 Q99500 1/20 0.39
GPR88 Q9GZN0 1/20 0.38
CACNA1H O95180 3/20 0.37
AAK1 Q2M2I8 1/20 0.36
CACNA1G O43497 1/20 0.35
CACNA1I Q9P0X4 1/20 0.35
FFAR1 O14842 2/20 0.35
PPARG P37231 1/20 0.35
PPARA Q07869 1/20 0.35
HDAC8 Q9BY41 1/20 0.35
PTPN1 P18031 1/20 0.35

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
SCHEMBL3376605 1.00 ACACB (0.46) ACACBCTSSCTSKITGB3ITGA2B
SCHEMBL4686954 0.83 SMN1; SMN2 (0.46) ACACBCTSKATMGPR88PPARG
SCHEMBL2836702 0.81 S1PR3 (0.44) ACACBCTSSCTSKS1PR3CACNA1H
SCHEMBL3377050 0.80 CTSS (0.53) ACACBCTSSCTSKITGB3ITGA2B
SCHEMBL3377047 0.80 CTSS (0.53) ACACBCTSSCTSKITGB3ITGA2B
SCHEMBL30703514 0.79 CTSS (0.43) ACACBCTSSCTSKITGB3ITGA2B
SCHEMBL11595296 0.78 CTSS (0.51) CTSSCTSKITGB3ITGA2BATM
SCHEMBL20592743 0.78 CTSK (0.51) CTSSCTSKITGB3ITGA2BATM
SCHEMBL20592740 0.78 CTSK (0.51) CTSSCTSKITGB3ITGA2BATM
SCHEMBL1349363 0.78 CTSS (0.51) CTSSCTSKITGB3ITGA2BATM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1989186-B1 HYDANTOIN BASED KINASE INHIBITORS HOFFMANN LA ROCHE (CH) 2010-11-17 EP disclosed
US-7612212-B2 2-[(S)-2-((S)-2,5-dioxo-4-phenyl-imidazolidin-1-yl)-4-methyl-pentanoylamino]-thiazole-4-carboxylic acid methyl ester; mitogen activated protein/extracellular signal regulated kinase kinase inhibitor; anticarcinogenic agent, cognition activator, nervous and autoimmune system disorders HOFFMANN-LA ROCHE INC. (US) 2009-11-03 US disclosed
WO-2008101840-A1 COMBINATION OF ERLOTINIB AND MEK-INHIBITORS FOR INHIBITING PROLIFERATION OF TUMOR CELLS F. HOFFMANN-LA ROCHE AG (CH) 2008-08-28 WO disclosed
US-20080207563-A1 METHOD FOR INHIBITING PROLIFERATION OF TUMOR CELLS NIU HUIFENG 2008-08-28 US disclosed
US-20070197617-A1 Substituted hydantoins CHEN SHAOQING 2007-08-23 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070197617-A1 Substituted hydantoins HNMT, HRH3, BRAF ACACB 2322/4885CTSS 1187/4885CTSK 1484/4885
US-20080207563-A1 METHOD FOR INHIBITING PROLIFERATION OF TUMOR CELLS MKI67, BRAF, MYC ACACB 2202/4885CTSS 1869/4885CTSK 1094/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.