SCHEMBL19121802

SCHEMBL19121802

CC/C=C\c1ccc(CC)c(C)c1N

nearest known ligand 0.33

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ TLR8 Q9NR97 1/20 0.33
▸ ESR1 P03372 1/20 0.31
▸ ESR2 Q92731 1/20 0.31
▸ NOS3 P29474 1/20 0.31
▸ NOS1 P29475 1/20 0.31
▸ NOS2 P35228 1/20 0.31
▸ DHFR P00374 1/20 0.31
▸ MEN1 O00255 1/20 0.30
▸ MAPT P10636 1/20 0.30
▸ KMT2A Q03164 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
SCHEMBL10621697 0.76 MAPT (0.40) TLR8MEN1MAPTKMT2A
SCHEMBL10621711 0.76 MAPT (0.40) TLR8MEN1MAPTKMT2A
SCHEMBL23761894 0.70 TYMP (0.33) —
SCHEMBL27952543 0.70 ALDH1A1 (0.40) NOS3NOS1NOS2MAPT
SCHEMBL11661917 0.70 POLB (0.52) NOS3NOS1NOS2MEN1MAPT
SCHEMBL3674174 0.70 GABRA1 (0.36) NOS3NOS1NOS2DHFRMAPT
SCHEMBL22841472 0.68 — —
SCHEMBL28412294 0.67 PTGER3 (0.39) MEN1MAPTKMT2A
SCHEMBL11478698 0.67 PRKCI (0.35) NOS3NOS1NOS2MAPT
SCHEMBL27692013 0.67 BACE1 (0.40) ESR1ESR2MAPT

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-20170196862-A2 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-07-13 — — 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-20170196862-A2 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, SCNN1B, SLC26A4 TLR8 2296/4885ESR1 3891/4885ESR2 3056/4885

“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.

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