SCHEMBL2070544

SCHEMBL2070544

COC(=O)C(CC(C)C)=[N+]=[N-]

nearest known ligand 0.36

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.36
TDP1 Q9NUW8 1/20 0.36
CA2 P00918 1/20 0.33
MMP1 P03956 1/20 0.31
MMP2 P08253 1/20 0.31
MMP3 P08254 1/20 0.31
MMP9 P14780 1/20 0.31
MMP13 P45452 1/20 0.31

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
SCHEMBL25635527 0.76 CA2 (0.35) ALDH1A1TDP1CA2
SCHEMBL15159723 0.72 ALDH1A1 (0.36) ALDH1A1
SCHEMBL5958879 0.71 TSHR (0.54) ALDH1A1
SCHEMBL10010142 0.70 ALDH1A1 (0.43) ALDH1A1TDP1CA2MMP1MMP2
SCHEMBL1089752 0.70 CA2 (0.46) ALDH1A1TDP1CA2MMP1MMP2
SCHEMBL10010138 0.70 ALDH1A1 (0.43) ALDH1A1TDP1CA2MMP1MMP2
SCHEMBL4887464 0.67 ALDH1A1 (0.44) ALDH1A1TDP1CA2MMP1MMP2
SCHEMBL15913508 0.67 ALDH1A1 (0.40) ALDH1A1TDP1CA2MMP1MMP2
SCHEMBL23391830 0.67
SCHEMBL25918508 0.66 CA1 (0.41)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1414456-B1 PHENYL DERIVATIVES AS FACTOR XA INHIBITORS MERCK PATENT GMBH (DE) 2011-12-28 EP disclosed
US-7902223-B2 For therapy and prophylaxis of thromboses, myocardial infarction, arteriosclerosis, inflammation, apoplexia, angina pectoris, restenosis after angioplasty, claudicatio intermittens, migraine, tumours, tumour diseases and/or tumour metastases MERCK PATENT GMBH (DE) 2011-03-08 US disclosed
US-7902223-B2 For therapy and prophylaxis of thromboses, myocardial infarction, arteriosclerosis, inflammation, apoplexia, angina pectoris, restenosis after angioplasty, claudicatio intermittens, migraine, tumours, tumour diseases and/or tumour metastases MERCK PATENT GMBH (DE) 2011-03-08 US disclosed
US-20040235828-A1 Phenyl derivatives as factor XA Inhibitors MERCK PATENTGESELLSCHAFT (DE) 2004-11-25 US disclosed
EP-1414456-A1 PHENYL DERIVATIVES AS FACTOR XA INHIBITORS MERCK PATENT GmbH (DE) 2004-05-06 EP disclosed
WO-2003013531-A1 PHENYL DERIVATIVES AS FACTOR XA INHIBITORS MERCK PATENT GMBH (DE) 2003-02-20 WO disclosed
WO-2003013531-A1 PHENYL DERIVATIVES AS FACTOR XA INHIBITORS MERCK PATENT GMBH (DE) 2003-02-20 WO 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 (1 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-20040235828-A1 Phenyl derivatives as factor XA Inhibitors F11, F2, F12 ALDH1A1 1475/4885TDP1 227/4885CA2 4280/4885

“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.