Sugi Predict

Sugi Predict / Compounds / SCHEMBL2906

SCHEMBL2906

SCHEMBL2906

COCC1CC[C@H](Nc2ccc(F)cc2)[C@]2(O)CCCOC12

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 5/20 0.47
▸ TRPC5 Q9UL62 2/20 0.40
▸ ESR1 P03372 1/20 0.40
▸ PGR P06401 1/20 0.40
▸ HTR2A P28223 1/20 0.40
▸ SLC6A3 Q01959 1/20 0.40
▸ POLB P06746 4/20 0.36
▸ LMNA P02545 2/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ HRH2 P25021 1/20 0.32
▸ KCNH3 Q9ULD8 1/20 0.32
▸ HSD17B10 Q99714 1/20 0.32
▸ ALDH1A1 P00352 2/20 0.32
▸ HTT P42858 2/20 0.32
▸ MAPT P10636 1/20 0.32
▸ NPSR1 Q6W5P4 1/20 0.32
▸ GFER P55789 2/20 0.31
▸ SMN1; SMN2 Q16637 2/20 0.31
▸ HPGD P15428 2/20 0.31

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
SCHEMBL11895635 1.00 TRPA1 (0.47) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL11954743 1.00 TRPA1 (0.47) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL11967096 1.00 TRPA1 (0.47) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL15827861 1.00 TRPA1 (0.47) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL15810023 1.00 TRPA1 (0.47) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL11967557 0.91 TRPA1 (0.43) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL11895910 0.91 TRPA1 (0.43) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL11954679 0.91 TRPA1 (0.43) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL11954742 0.91 TRPA1 (0.43) TRPA1TRPC5ESR1PGRHTR2A
SCHEMBL2905 0.89 TRPA1 (0.37) TRPA1SLC6A3POLBRAB9AKCNH3

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2485737-B1 NOVEL TRPA1 ANTAGONISTS MERCK SHARP & DOHME (US) 2014-06-25 — — EP claimed
EP-2485737-A1 NOVEL TRPA1 ANTAGONISTS Merck Sharp & Dohme Corp. (US) 2012-08-15 — — EP claimed
US-20120196894-A1 NOVEL TRPA1 ANTAGONISTS SCHERING CORPORATION 2012-08-02 — — US claimed
WO-2011043954-A1 NOVEL TRPA1 ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2011-04-14 — — WO claimed
US-8829196-B2 TRPA1 antagonists MERCK SHARP & DOHME CORP. (US) 2014-09-09 — — US disclosed
US-8829196-B2 TRPA1 antagonists MERCK SHARP & DOHME CORP. (US) 2014-09-09 — — US disclosed
US-8829196-B2 TRPA1 antagonists MERCK SHARP & DOHME CORP. (US) 2014-09-09 — — US disclosed
EP-2485737-B1 NOVEL TRPA1 ANTAGONISTS MERCK SHARP & DOHME (US) 2014-06-25 — — EP disclosed
US-20120196894-A1 NOVEL TRPA1 ANTAGONISTS SCHERING CORPORATION 2012-08-02 — — US disclosed
US-20120196894-A1 NOVEL TRPA1 ANTAGONISTS SCHERING CORPORATION 2012-08-02 — — US disclosed
US-20120196894-A1 NOVEL TRPA1 ANTAGONISTS SCHERING CORPORATION 2012-08-02 — — 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-20120196894-A1 NOVEL TRPA1 ANTAGONISTS TRPA1, TRPV1, TRPV2 TRPA1 1/4885TRPC5 15/4885ESR1 3872/4885

“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.