SCHEMBL3440894

SCHEMBL3440894

CC(Br)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1

nearest known ligand 0.64

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ VCAM1 P19320 2/20 0.64
▸ ALDH1A1 P00352 5/20 0.55
▸ MAPT P10636 3/20 0.55
▸ HPGD P15428 2/20 0.55
▸ LMNA P02545 1/20 0.55
▸ RAF1 P04049 1/20 0.55
▸ MAPK1 P28482 1/20 0.55
▸ GFER P55789 1/20 0.55
▸ PAX8 Q06710 1/20 0.55
▸ PDK1 Q15118 3/20 0.54
▸ PKM P14618 1/20 0.51
▸ HSP90AA1 P07900 1/20 0.49
▸ SMN1; SMN2 Q16637 1/20 0.49
▸ F2 P00734 1/20 0.49
▸ KDM4E B2RXH2 1/20 0.49
▸ MEN1 O00255 1/20 0.49
▸ KMT2A Q03164 1/20 0.49

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
SCHEMBL9196606 0.88 VCAM1 (0.68) VCAM1ALDH1A1MAPTHPGDLMNA
SCHEMBL31397867 0.86 VCAM1 (0.66) VCAM1ALDH1A1MAPTHPGDLMNA
SCHEMBL8684515 0.84 VCAM1 (0.62) VCAM1ALDH1A1MAPTHPGDLMNA
SCHEMBL31397894 0.83 PDK1 (0.51) VCAM1ALDH1A1MAPTLMNAPDK1
SCHEMBL9956838 0.83 TSHR (0.64) ALDH1A1MAPTPDK1SMN1; SMN2MEN1
SCHEMBL3440935 0.82 LMNA (0.62) ALDH1A1MAPTLMNAPDK1MEN1
SCHEMBL31397879 0.82 PDK1 (0.50) VCAM1ALDH1A1MAPTLMNAPDK1
SCHEMBL31397883 0.81 VCAM1 (0.59) VCAM1ALDH1A1MAPTHPGDLMNA
SCHEMBL31397882 0.81 VCAM1 (0.59) VCAM1ALDH1A1MAPTHPGDLMNA
SCHEMBL2002281 0.80 VCAM1 (0.57) VCAM1ALDH1A1MAPTHPGDLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8232272-B2 Benzimidazoledihydrothiadiazinone derivatives as fructose-1,6-bisphosphatase inhibitors, and pharmaceutical compositions comprising same MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 2012-07-31 — — US disclosed
US-8232272-B2 Benzimidazoledihydrothiadiazinone derivatives as fructose-1,6-bisphosphatase inhibitors, and pharmaceutical compositions comprising same MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 2012-07-31 — — US disclosed
US-8232272-B2 Benzimidazoledihydrothiadiazinone derivatives as fructose-1,6-bisphosphatase inhibitors, and pharmaceutical compositions comprising same MERCK Patent Gesellschaft mit beschränkter Haftung (DE) 2012-07-31 — — US disclosed
US-20100286129-A1 NOVEL BENZIMIDAZOLEDIHYDROTHIADIAZINONE DERIVATIVES AS FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS, AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2010-11-11 — — US disclosed
US-20100286129-A1 NOVEL BENZIMIDAZOLEDIHYDROTHIADIAZINONE DERIVATIVES AS FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS, AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2010-11-11 — — US disclosed
US-20100286129-A1 NOVEL BENZIMIDAZOLEDIHYDROTHIADIAZINONE DERIVATIVES AS FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS, AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2010-11-11 — — US disclosed
EP-2229385-A2 BENZIMIDAZOLEDIHYDROTHIADIAZINONE DERIVATIVES AS FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS, AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME Merck Patent GmbH (DE) 2010-09-22 — — EP disclosed
WO-2009062576-A2 BENZIMIDAZOLEDIHYDROTHIADIAZINONE DERIVATIVES AS FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS, AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME MERCK PATENT GMBH (DE) 2009-05-22 — — WO disclosed
WO-2009062576-A2 BENZIMIDAZOLEDIHYDROTHIADIAZINONE DERIVATIVES AS FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS, AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME MERCK PATENT GMBH (DE) 2009-05-22 — — WO disclosed
EP-2058308-A1 Benzimidazoledihydrothiadiazinone derivatives used as fructose-1,6-biphosphatase inhibitors and pharmaceutical compositions containing same. Merck Sante (FR) 2009-05-13 — — EP disclosed
EP-2058308-A1 Benzimidazoledihydrothiadiazinone derivatives used as fructose-1,6-biphosphatase inhibitors and pharmaceutical compositions containing same. Merck Sante (FR) 2009-05-13 — — EP disclosed
US-5108998-A CARDIOTONIC THIADIAZINE DERIVATIVES HEUMANN PHARMA GMBH & CO. (DE) 1992-04-28 — — US disclosed
EP-0399196-A1 Diazine derivatives, process for their preparation, and medicaments containing these compounds HEUMANN PHARMA GMBH & CO (DE) 1990-11-28 — — EP 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-20100286129-A1 NOVEL BENZIMIDAZOLEDIHYDROTHIADIAZINONE DERIVATIVES AS FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS, AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME FBP1, ALDOA, GCK VCAM1 3048/4885ALDH1A1 234/4885MAPT 2599/4885

“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.

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