SCHEMBL4417060

SCHEMBL4417060

COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#CCc1ccccc1

nearest known ligand 0.79

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
SLC6A7 Q99884 1/20 0.55
TLR8 Q9NR97 1/20 0.52
TLR7 Q9NYK1 1/20 0.52
ALDH1A1 P00352 1/20 0.49
CDK5 Q00535 1/20 0.48
CDK5R1 Q15078 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
SCHEMBL4423901 0.90 ALDH1A1 (0.61) ALDH1A1CDK5CDK5R1
SCHEMBL4419055 0.88 SLC6A7 (0.58) SLC6A7
SCHEMBL4420180 0.88 SLC6A7 (0.58) SLC6A7ALDH1A1
SCHEMBL4426562 0.85 ALDH1A1 (0.54) SLC6A7ALDH1A1CDK5CDK5R1
SCHEMBL4429068 0.82 HPGD (0.50) TLR8TLR7
SCHEMBL4419121 0.82 TLR8 (0.50) SLC6A7TLR8TLR7ALDH1A1
SCHEMBL4415929 0.82 TLR8 (0.49) SLC6A7TLR8TLR7
SCHEMBL4430450 0.82 TLR8 (0.49) TLR8TLR7ALDH1A1
SCHEMBL4418456 0.80 NAMPT (0.49) SLC6A7TLR8TLR7
SCHEMBL4413770 0.79 TLR8 (0.49) SLC6A7TLR8TLR7ALDH1A1CDK5

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-20090325964-A1 Piperazine Metabotropic Glutamate Receptor 5 (MGLUR5) Negative Allosteric Modulators For Anxiety/Depression WYETH (US) 2009-12-31 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-20090325964-A1 Piperazine Metabotropic Glutamate Receptor 5 (MGLUR5) Negative Allosteric Modulators For Anxiety/Depression GRM5, GRIK5, GRM1 SLC6A7 234/4885TLR8 995/4885TLR7 207/4885

“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.