Sugi Predict

Sugi Predict / Compounds / SCHEMBL14637

SCHEMBL14637

SCHEMBL14637

O[C@]12CCCC[C@@H]1CCCC2Nc1cc2ccccc2cn1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 6/20 0.51
▸ KDM4E B2RXH2 1/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ CCNK O75909 4/20 0.37
▸ CCNA2 P20248 4/20 0.37
▸ CDK2 P24941 4/20 0.37
▸ CDK7 P50613 4/20 0.37
▸ CCNH P51946 4/20 0.37
▸ MNAT1 P51948 4/20 0.37
▸ CDK12 Q9NYV4 4/20 0.37
▸ CHRNA7 P36544 2/20 0.37
▸ HTR3A P46098 1/20 0.37
▸ KCNH2 Q12809 1/20 0.37
▸ CYP2D6 P10635 2/20 0.35
▸ SLC6A2 P23975 2/20 0.35
▸ SLC6A4 P31645 2/20 0.35
▸ SLC6A3 Q01959 2/20 0.35
▸ CDK5 Q00535 1/20 0.35
▸ CDK5R1 Q15078 1/20 0.35
▸ ABL1 P00519 4/20 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
SCHEMBL11894979 0.80 TRPA1 (0.51) TRPA1KDM4EHTR3A
SCHEMBL11967083 0.80 TRPA1 (0.57) TRPA1KDM4EALDH1A1SLC6A3
SCHEMBL11895395 0.80 TRPA1 (0.57) TRPA1KDM4EALDH1A1SLC6A3
SCHEMBL11954715 0.80 TRPA1 (0.57) TRPA1KDM4EALDH1A1SLC6A3
SCHEMBL14638 0.80 TRPA1 (0.64) TRPA1KDM4EALDH1A1CYP2D6SLC6A2
SCHEMBL11896027 0.76 TRPA1 (0.49) TRPA1KDM4EHTR3ASLC6A2SLC6A4
SCHEMBL10827 0.76 TRPA1 (0.74) TRPA1ALDH1A1SLC6A2SLC6A4SLC6A3
SCHEMBL11966306 0.76 TRPA1 (0.74) TRPA1ALDH1A1SLC6A2SLC6A4SLC6A3
SCHEMBL11895419 0.76 TRPA1 (0.74) TRPA1ALDH1A1SLC6A2SLC6A4SLC6A3
SCHEMBL11967558 0.76 TRPA1 (0.74) TRPA1ALDH1A1SLC6A2SLC6A4SLC6A3

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
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 1/4885KDM4E 3915/4885ALDH1A1 3703/4885

“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.