SCHEMBL3440916

SCHEMBL3440916

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

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 12/20 0.57
ALDH1A1 P00352 3/20 0.52
MAPT P10636 3/20 0.52
NPC1 O15118 2/20 0.52
RAB9A P51151 2/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
PKM P14618 1/20 0.50
CRHBP P24387 1/20 0.50
CRHR2 Q13324 1/20 0.50
LMNA P02545 1/20 0.49
HTT P42858 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
KMT2A Q03164 1/20 0.48

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
SCHEMBL7230677 0.86 HCAR3 (0.59) HCAR3ALDH1A1MAPTNPC1RAB9A
SCHEMBL2251103 0.86 KMT2A (0.61) HCAR3ALDH1A1MAPTNPC1RAB9A
SCHEMBL989785 0.84 CES2 (0.58) HCAR3MAPTNPC1PKMKMT2A
SCHEMBL1496463 0.84 HTT (0.67) HCAR3ALDH1A1MAPTSMN1; SMN2PKM
SCHEMBL10249376 0.80 KAT2B (0.61) HCAR3ALDH1A1MAPTNPC1RAB9A
SCHEMBL11267808 0.80 HCAR3 (0.81) HCAR3ALDH1A1MAPTNPC1RAB9A
SCHEMBL31327382 0.80 LMNA (0.64) HCAR3ALDH1A1MAPTNPC1RAB9A
SCHEMBL973813 0.79 HCAR3 (0.77) HCAR3ALDH1A1MAPTHTTKMT2A
SCHEMBL9822953 0.78 KMT2A (0.59) HCAR3ALDH1A1MAPTNPC1RAB9A
SCHEMBL18477376 0.78 MAPT (0.50) HCAR3ALDH1A1MAPTRAB9APKM

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 11 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

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 HCAR3 3406/4885ALDH1A1 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.