SCHEMBL13596100

SCHEMBL13596100

COc1c(CN(C)C)ccc2c(CCC3CCNCC3)noc12

nearest known ligand 0.41

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ACHE P22303 8/20 0.41
TLR9 Q9NR96 1/20 0.35
TLR8 Q9NR97 1/20 0.35
TLR7 Q9NYK1 1/20 0.35
BCHE P06276 1/20 0.34
SLC6A4 P31645 3/20 0.33
KHK P50053 1/20 0.32
TDP1 Q9NUW8 1/20 0.30
HRH3 Q9Y5N1 1/20 0.30
BRD4 O60885 1/20 0.30

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
SCHEMBL13596098 0.87 ACHE (0.46) ACHEBCHE
SCHEMBL13596019 0.83 ACHE (0.45) ACHETLR9TLR8TLR7BCHE
Hydrochloric Acid SCHEMBL9411371 0.83 ACHE (0.48) ACHETLR9TLR8TLR7BCHE
SCHEMBL13596091 0.81 ACHE (0.40) ACHETLR9TLR8TLR7SLC6A4
SCHEMBL4131933 0.80 ACHE (0.35) ACHETLR9TLR8TLR7BCHE
SCHEMBL13596037 0.80 ACHE (0.36) ACHETLR9TLR8TLR7BCHE
SCHEMBL13596047 0.79 ALDH1A1 (0.37) ACHEBCHESLC6A4KHKTDP1
SCHEMBL13596062 0.79 ACHE (0.36) ACHETLR9TLR8TLR7BCHE
SCHEMBL13596113 0.77 ACHE (0.49) ACHETLR9TLR8TLR7BCHE
SCHEMBL4116955 0.77 ACHE (0.37) ACHETLR9TLR8TLR7BCHE

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-20090318690-A1 Benzisoxazole Compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-12-24 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-20090318690-A1 Benzisoxazole Compound NR1I2, NR1I3, NR0B1 ACHE 3716/4885TLR9 1433/4885TLR8 2219/4885

“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.