Sugi Predict

Sugi Predict / Compounds / SCHEMBL11895391

SCHEMBL11895391

SCHEMBL11895391

O[C@]12CCCC[C@@H]1CCCC2Nc1cc(F)ccc1F

nearest known ligand 0.73

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 11/20 0.73
▸ TRPC5 Q9UL62 2/20 0.45
▸ SLC6A3 Q01959 2/20 0.45
▸ ESR1 P03372 1/20 0.45
▸ PGR P06401 1/20 0.45
▸ HTR2A P28223 1/20 0.45
▸ HRH2 P25021 1/20 0.38
▸ SLC6A2 P23975 1/20 0.35
▸ SLC6A4 P31645 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ ALDH1A1 P00352 1/20 0.34
▸ TSHR P16473 1/20 0.34
▸ POLB P06746 2/20 0.34
▸ PKM P14618 1/20 0.34
▸ NPC1 O15118 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ HTT P42858 1/20 0.33
▸ MAPK1 P28482 1/20 0.33

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
SCHEMBL11954658 0.91 TRPA1 (0.67) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11895996 0.85 TRPA1 (0.64) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11895381 0.85 TRPA1 (0.63) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL3256 0.85 TRPA1 (1.00) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11966013 0.85 TRPA1 (1.00) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11895888 0.85 TRPA1 (0.62) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11954712 0.85 TRPA1 (1.00) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11895691 0.84 TRPA1 (0.61) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11895423 0.81 TRPA1 (0.73) TRPA1TRPC5SLC6A3ESR1PGR
SCHEMBL11550 0.81 TRPA1 (0.64) TRPA1TRPC5SLC6A3ESR1PGR

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
US-8829196-B2 TRPA1 antagonists MERCK SHARP & DOHME CORP. (US) 2014-09-09 — — US claimed
EP-2485737-B1 NOVEL TRPA1 ANTAGONISTS MERCK SHARP & DOHME (US) 2014-06-25 — — EP claimed
US-20120196894-A1 NOVEL TRPA1 ANTAGONISTS SCHERING CORPORATION 2012-08-02 — — US 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
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 15/4885SLC6A3 510/4885

“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.