Sugi Predict

Sugi Predict / Compounds / SCHEMBL14644

SCHEMBL14644

SCHEMBL14644

O[C@]12CCCC[C@@H]1COC[C@H]2Nc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 6/20 0.52
▸ ESR1 P03372 1/20 0.37
▸ PGR P06401 1/20 0.37
▸ HTR2A P28223 1/20 0.37
▸ SLC6A3 Q01959 1/20 0.37
▸ TRPC5 Q9UL62 1/20 0.37
▸ OPRM1 P35372 1/20 0.35
▸ OPRD1 P41143 1/20 0.35
▸ OPRK1 P41145 1/20 0.35
▸ OPRL1 P41146 1/20 0.35
▸ GRIN1 Q05586 2/20 0.35
▸ GRIN2A Q12879 2/20 0.35
▸ HPGD P15428 1/20 0.35
▸ NR5A2 O00482 1/20 0.34
▸ NR5A1 Q13285 1/20 0.34
▸ CHRM2 P08172 4/20 0.33
▸ CHRM4 P08173 4/20 0.33
▸ CHRM5 P08912 4/20 0.33
▸ CHRM1 P11229 4/20 0.33
▸ CHRM3 P20309 4/20 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
SCHEMBL12095 1.00 TRPA1 (0.52) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL15809773 1.00 TRPA1 (0.52) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL11971240 0.86 TRPA1 (0.71) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL11227 0.86 TRPA1 (0.71) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL3120 0.86 TRPA1 (0.71) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL11967515 0.86 TRPA1 (0.71) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL10827 0.82 TRPA1 (0.74) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL11895419 0.82 TRPA1 (0.74) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL11966306 0.82 TRPA1 (0.74) TRPA1ESR1PGRHTR2ASLC6A3
SCHEMBL11895629 0.82 TRPA1 (0.74) TRPA1ESR1PGRHTR2ASLC6A3

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 10 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
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
WO-2011043954-A1 NOVEL TRPA1 ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2011-04-14 — — WO 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 1/4885ESR1 3872/4885PGR 4490/4885

“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.