SCHEMBL4096012

SCHEMBL4096012

NC(=O)c1ccc2nc(N3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)[nH]c2c1

nearest known ligand 0.63

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 9/20 0.63
CHEK2 O96017 4/20 0.55
HTR2B P41595 2/20 0.51
MAPK7 Q13164 1/20 0.47
NPY5R Q15761 1/20 0.47
EGLN1 Q9GZT9 1/20 0.47

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
SCHEMBL4096008 0.92 MGLL (0.63) MGLLCHEK2HTR2BMAPK7
SCHEMBL4087327 0.87 CHEK2 (0.63) MGLLCHEK2HTR2BNPY5R
SCHEMBL4449954 0.86 CHEK2 (0.52) MGLLCHEK2
SCHEMBL4085567 0.83 HTR2B (0.56) MGLLCHEK2HTR2BNPY5R
SCHEMBL4081525 0.80 CHEK2 (0.53) MGLLCHEK2HTR2BNPY5R
SCHEMBL4081681 0.80 SCD (0.52) MGLLCHEK2HTR2BNPY5R
SCHEMBL4087324 0.79 HTR2B (0.53) MGLLCHEK2HTR2B
SCHEMBL4449950 0.78 MGLL (0.47) MGLLCHEK2
SCHEMBL20897434 0.77 MGLL (1.00) MGLL
SCHEMBL4092144 0.75 CHEK2 (0.56) MGLLCHEK2HTR2BNPY5R

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090017036-A1 PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISORDERS JUNG BIRGIT 2009-01-15 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-20090017036-A1 PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISORDERS BDKRB2, EDNRB, GRK5 MGLL 1967/4885CHEK2 566/4885HTR2B 964/4885

“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.