SCHEMBL3440903

SCHEMBL3440903

COc1cccc(-c2nc3cc(C4=NN(Cc5cccc(F)c5)C(=O)SC4)ccc3n2CC(C)C)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AVPR1B P47901 3/20 0.40
LMNA P02545 3/20 0.39
ALDH1A1 P00352 2/20 0.39
TDP1 Q9NUW8 1/20 0.39
CYP1A2 P05177 3/20 0.39
CYP3A4 P08684 3/20 0.39
CYP2C9 P11712 3/20 0.39
CYP2C19 P33261 3/20 0.39
CYP2D6 P10635 2/20 0.39
MAPK1 P28482 2/20 0.39
HPGD P15428 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
MEN1 O00255 3/20 0.37
KMT2A Q03164 3/20 0.37
MET P08581 2/20 0.37
GNRHR P30968 2/20 0.37
PDE4A P27815 1/20 0.37
PDE4B Q07343 1/20 0.37
PDE4C Q08493 1/20 0.37
PDE4D Q08499 1/20 0.37

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
SCHEMBL3440856 0.93 MAPT (0.42) AVPR1BLMNAALDH1A1TDP1CYP1A2
SCHEMBL3440970 0.93 AVPR1B (0.39) AVPR1BLMNAALDH1A1TDP1CYP1A2
SCHEMBL3441073 0.92 ALDH1A1 (0.48) AVPR1BLMNAALDH1A1TDP1HPGD
SCHEMBL3440831 0.91 ALDH1A1 (0.41) AVPR1BLMNAALDH1A1TDP1CYP1A2
SCHEMBL3440915 0.91 MEN1 (0.42) AVPR1BLMNAALDH1A1TDP1MEN1
SCHEMBL3441005 0.90 LMNA (0.41) AVPR1BLMNAALDH1A1TDP1HPGD
SCHEMBL3440992 0.90 MEN1 (0.38) AVPR1BMEN1KMT2AGNRHRALPG
SCHEMBL3440958 0.90 MEN1 (0.38) AVPR1BTDP1MEN1KMT2AGNRHR
SCHEMBL3440881 0.89 GNRHR (0.46) GNRHR
SCHEMBL3440918 0.88 GNRHR (0.40) TDP1MEN1KMT2AGNRHR

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 8 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 claimed
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 claimed
EP-2058308-A1 Benzimidazoledihydrothiadiazinone derivatives used as fructose-1,6-biphosphatase inhibitors and pharmaceutical compositions containing same. Merck Sante (FR) 2009-05-13 EP claimed
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
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
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 AVPR1B 4226/4885LMNA 4631/4885ALDH1A1 234/4885

“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.