SCHEMBL21625322

SCHEMBL21625322

CCC(=O)/C=C/CN(C)C(C)C

nearest known ligand 0.33

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.33
TSHR P16473 1/20 0.33
CHRNB2 P17787 2/20 0.32
CHRNB4 P30926 2/20 0.32
CHRNA3 P32297 2/20 0.32
CHRNA4 P43681 2/20 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
SCHEMBL13372683 0.79 TSHR (0.39) ALDH1A1TSHRCHRNB2CHRNB4CHRNA3
SCHEMBL18904850 0.79 CHRNB2 (0.34) ALDH1A1CHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL12908892 0.79 TSHR (0.39) ALDH1A1TSHRCHRNB2CHRNB4CHRNA3
SCHEMBL9069836 0.79 ALDH1A1 (0.39) ALDH1A1TSHR
SCHEMBL19547934 0.78 ALDH1A1 (0.35) ALDH1A1CHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL20711835 0.78 CHRNB2 (0.33) CHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL31064094 0.78 ALDH1A1 (0.35) ALDH1A1CHRNB2CHRNB4CHRNA3CHRNA4
Hydrochloric Acid SCHEMBL938285 0.78 TSHR (0.38) ALDH1A1TSHRCHRNB2CHRNB4CHRNA3
SCHEMBL28997967 0.78 CHRNB2 (0.37) CHRNB2CHRNB4CHRNA3CHRNA4
Hydrochloric Acid SCHEMBL938287 0.78 TSHR (0.38) ALDH1A1TSHRCHRNB2CHRNB4CHRNA3

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-10538513-B2 Pyrazolo and triazolo bicyclic compounds as JAK kinase inhibitors THERAVANCE BIOPHARMA R&D IP, LLC (US) 2020-01-21 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-10538513-B2 Pyrazolo and triazolo bicyclic compounds as JAK kinase inhibitors JAK3, JAK1, JAK2 ALDH1A1 3753/4885TSHR 2126/4885CHRNB2 4884/4885

“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.