SCHEMBL13913079

SCHEMBL13913079

C#CCOc1cc(CC)cc(OCC#C)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSTP1 P09211 1/20 0.42
MAOB P27338 9/20 0.41
MAOA P21397 5/20 0.41
ACHE P22303 1/20 0.39
CA12 O43570 5/20 0.38
CA4 P22748 5/20 0.38
CA9 Q16790 5/20 0.38
CA1 P00915 2/20 0.38
CA2 P00918 1/20 0.38
CA7 P43166 1/20 0.38
POLB P06746 1/20 0.37
MAPK1 P28482 1/20 0.37
HSD17B10 Q99714 1/20 0.37
GAA P10253 2/20 0.36
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
GLA P06280 1/20 0.36
TSHR P16473 1/20 0.36
HCAR2 Q8TDS4 1/20 0.35
MGAM O43451 1/20 0.34

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
SCHEMBL3204571 0.84 GSTP1 (0.52) GSTP1MAOBMAOAACHECA12
SCHEMBL13185268 0.81 MAOB (0.49) GSTP1MAOBMAOACA12CA9
SCHEMBL20018470 0.79 GSTP1 (0.42) GSTP1MAOBMAOAACHECA12
SCHEMBL4284484 0.79 GSTP1 (0.42) GSTP1MAOBMAOAACHECA12
SCHEMBL4278916 0.79 GSTP1 (0.46) GSTP1MAOBMAOAACHECA12
SCHEMBL7381752 0.79 CA12 (0.50) GSTP1MAOBMAOAACHECA12
SCHEMBL13591057 0.79 GSTP1 (0.42) GSTP1MAOBMAOAACHECA12
SCHEMBL13592464 0.78 MAOB (0.47) GSTP1MAOBMAOAACHECA12
SCHEMBL31404220 0.78 ALDH1A1 (0.50) GSTP1MAOBMAOAACHECA12
SCHEMBL105466 0.75 GSTP1 (0.46) GSTP1MAOBMAOAACHECA12

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-20090069561-A1 CLICK CHEMISTRY ROUTE TO TRIAZOLE DENDRIMERS THE SCRIPPS RESEARCH INSTITUTE (US) 2009-03-12 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-20090069561-A1 CLICK CHEMISTRY ROUTE TO TRIAZOLE DENDRIMERS CROCC, JAK3, APOBEC3A GSTP1 3597/4885MAOB 2450/4885MAOA 3629/4885

“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.