SCHEMBL3380816

SCHEMBL3380816

COC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OCCOS(C)(=O)=O)cc1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA12 O43570 5/20 0.44
CA1 P00915 5/20 0.44
CA2 P00918 5/20 0.44
CA9 Q16790 5/20 0.44
CTSS P25774 1/20 0.44
CTSK P43235 1/20 0.44
ITGB3 P05106 1/20 0.41
ITGA2B P08514 1/20 0.41
MAPK1 P28482 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
S1PR3 Q99500 1/20 0.38
GPR88 Q9GZN0 3/20 0.38
BCL2 P10415 1/20 0.37
MMP13 P45452 1/20 0.36
HRH2 P25021 1/20 0.36
HRH1 P35367 1/20 0.36
FAAH O00519 1/20 0.36
MAPT P10636 1/20 0.36

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
SCHEMBL3380811 1.00 CA12 (0.44) CA12CA1CA2CA9CTSS
SCHEMBL3611054 0.87 CTSS (0.48) CA12CA1CA2CA9CTSS
SCHEMBL15107465 0.87 CTSS (0.48) CA12CA1CA2CA9CTSS
SCHEMBL1826688 0.84 CTSS (0.45) CA12CA1CA2CA9CTSS
SCHEMBL3379645 0.84 CTSS (0.48) CA12CA1CA2CA9CTSS
SCHEMBL3379647 0.84 CTSS (0.48) CA12CA1CA2CA9CTSS
SCHEMBL7279022 0.81 MAPK1 (0.52) CA12CA1CA2CA9CTSS
SCHEMBL20439377 0.81 CTSS (0.49) CA12CA1CA2CA9CTSS
SCHEMBL11596126 0.81 CTSS (0.49) CA12CA1CA2CA9CTSS
SCHEMBL24674856 0.81 CA12 (0.46) CA12CA1CA2CA9CTSK

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 4 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
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 CA12 2999/4885CA1 807/4885CA2 3199/4885
US-20080207563-A1 METHOD FOR INHIBITING PROLIFERATION OF TUMOR CELLS MKI67, BRAF, MYC CA12 3654/4885CA1 3331/4885CA2 3204/4885

“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.