SCHEMBL3617829

SCHEMBL3617829

CCC(C(=O)O)N1N=C(c2ccc3c(c2)nc(-c2cccc(F)c2)n3C)C(C)SC1=O

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGER4 P35408 2/20 0.37
HDAC1 Q13547 2/20 0.36
HDAC8 Q9BY41 2/20 0.36
HDAC6 Q9UBN7 2/20 0.36
NPC1 O15118 1/20 0.34
MAPT P10636 1/20 0.34
RAB9A P51151 1/20 0.34
ATM Q13315 1/20 0.34
BRD4 O60885 10/20 0.34
CDK9 P50750 1/20 0.33
ABL1 P00519 1/20 0.33
TGFBR1 P36897 1/20 0.33
GRIA2 P42262 1/20 0.32
GRIA4 P48058 1/20 0.32

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
SCHEMBL3441344 0.88 PTGER4 (0.36) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3440844 0.87 TGFBR1 (0.36) HDAC1HDAC8HDAC6NPC1MAPT
SCHEMBL3441342 0.86 PTGER4 (0.35) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3440949 0.84 HDAC1 (0.38) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3440969 0.83 TGFBR1 (0.35) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3610657 0.83 PTGER4 (0.37) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3441307 0.82 HDAC1 (0.36) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3440966 0.81 TRPM8 (0.35) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3441308 0.80 BRD4 (0.36) PTGER4HDAC1HDAC8HDAC6NPC1
SCHEMBL3603333 0.80 BRD4 (0.39) PTGER4HDAC1HDAC8HDAC6NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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

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 PTGER4 2701/4885HDAC1 243/4885HDAC8 450/4885

“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.