SCHEMBL4184813

SCHEMBL4184813

C#CC(Br)c1ccccc1

nearest known ligand 0.58

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 1/20 0.58
CES2 O00748 1/20 0.41
CES1 P23141 1/20 0.41
DPP4 P27487 2/20 0.38
TSHR P16473 2/20 0.38
F2 P00734 1/20 0.38
TAAR1 Q96RJ0 2/20 0.35
HTR2A P28223 2/20 0.35
CYP2D6 P10635 1/20 0.33
SRC P12931 1/20 0.33
MIF P14174 1/20 0.32
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32

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
SCHEMBL8886347 0.93 TRPA1 (0.52) TRPA1CES2CES1DPP4TSHR
SCHEMBL11202378 0.77 PTGS1 (0.53) TRPA1TSHRCYP2D6ALDH1A1
Bromo Benzyl Cyanide SCHEMBL27315132 0.74 TRPA1 (1.00) TRPA1CES2CES1DPP4TSHR
Bromo Benzyl Cyanide SCHEMBL437646 0.74 TRPA1 (1.00) TRPA1CES2CES1DPP4TSHR
SCHEMBL1253893 0.74 CES2 (0.41) TRPA1CES2CES1DPP4TSHR
SCHEMBL11795261 0.74 TRPA1 (0.58) TRPA1CES2CES1DPP4TSHR
SCHEMBL5665560 0.74 TRPA1 (0.58) TRPA1CES2CES1DPP4TSHR
SCHEMBL10640501 0.74 TRPA1 (0.58) TRPA1CES2CES1DPP4TSHR
SCHEMBL27977481 0.73 ACHE (0.42) TRPA1TAAR1ALDH1A1
SCHEMBL11663962 0.72 DPP4 (0.41) TRPA1DPP4TSHRF2TAAR1

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 36 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1534664-A1 N-BISARYL- AND N-ARYL-CYCLOALKYLIDENYL-ALPHA-HYDROXY-AND ALPHA-ALKOXY ACID AMIDES Syngenta Participations AG (CH) 2005-06-01 EP claimed
WO-2004011417-A1 N-BISARYL- AND N-ARYL-CYCLOALKYLIDENYL-ALPHA-HYDROXY-AND ALPHA-ALKOXY ACID AMIDES SYNGENTA PARTICIPATIONS AG (CH) 2004-02-05 WO claimed
CN-117924773-A Amorphous polymer film with high thermal stability and preparation method and application thereof 浙江理工大学 2024-04-26 CN disclosed
CN-101456836-A Method for preparing 4-propargyl nitrogen heterocyclic butyl-2-one and 4-allenyl nitrogen heterocyclic butyl-2-one SHANGHAI INST ORGANIC CHEM (CN) 2009-06-17 CN disclosed
US-20090042888-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors BLACK LAWRENCE A 2009-02-12 US disclosed
US-7115591-B2 Pyridazinone compounds as cyclooxygenase [COX] 2 inhibitorsfor gastrointestinal disorders ABBOTT LABORATORIES (US) 2006-10-03 US disclosed
US-7001895-B2 Prostaglandin endoperoxide H synthase biosynthesis inhibitors ABBOTT LABORATORIES (US) 2006-02-21 US disclosed
EP-1534664-A1 N-BISARYL- AND N-ARYL-CYCLOALKYLIDENYL-ALPHA-HYDROXY-AND ALPHA-ALKOXY ACID AMIDES Syngenta Participations AG (CH) 2005-06-01 EP disclosed
CN-1167687-C Arylpyridazinones as prostaglandin endoperoxide H synthase biosynthesis inhibitors ���Ͽع����޹�˾ 2004-09-22 CN disclosed
US-20040158064-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors BLACK LAWRENCE A (US) 2004-08-12 US disclosed
WO-2004011417-A1 N-BISARYL- AND N-ARYL-CYCLOALKYLIDENYL-ALPHA-HYDROXY-AND ALPHA-ALKOXY ACID AMIDES SYNGENTA PARTICIPATIONS AG (CH) 2004-02-05 WO disclosed
EP-0375452-A2 Cycloalkane derivatives IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1990-06-27 EP disclosed
US-4933325-A ANALGESICS, HYPOTENSIVE AGENTS G. D. SEARLE & CO. (US) 1990-06-12 US disclosed
US-4880829-A ANALGESICS, HYPOTENSIVE AGENTS G. D. SEARLE AND COMPANY (US) 1989-11-14 US disclosed
US-4847241-A ANALGESICS G. D. SEARLE & CO. (US) 1989-07-11 US disclosed
US-4822775-A ANALGESICS G. D. SEARLE & CO. (US) 1989-04-18 US disclosed
EP-0215297-A2 Substituted dipeptide amides G.D. Searle & Co. (US) 1987-03-25 EP disclosed
EP-0010297-B1 DERIVATIVES OF POLYENE MACROLIDE ANTIBIOTICS CONTAINING AN AMINO SUGAR MOIETY, PROCESS FOR THE PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SCHERING CORPORATION (US) 1983-04-13 EP disclosed
US-4272525-A FUNGICIDES SCHERING CORPORATION (US) 1981-06-09 US disclosed
EP-0010297-A1 Derivatives of polyene macrolide antibiotics containing an amino sugar moiety, process for the preparation thereof, and pharmaceutical compositions containing them SCHERING CORPORATION (US) 1980-04-30 EP 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 (2 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-20040158064-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors PTGS1, PTGIS, PTGS2 TRPA1 1381/4885CES2 2785/4885CES1 327/4885
US-20090042888-A1 Prostaglandin endoperoxide H synthase biosynthesis inhibitors PTGIS, PTGS1, PTGS2 TRPA1 1185/4885CES2 2656/4885CES1 341/4885

“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.