SCHEMBL78831

SCHEMBL78831

N#Cc1ccc(C#CCO)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 3/20 0.48
CA12 O43570 1/20 0.48
CA3 P07451 1/20 0.48
CA6 P23280 1/20 0.48
CA9 Q16790 1/20 0.48
CA14 Q9ULX7 1/20 0.48
MMP2 P08253 1/20 0.47
MMP12 P39900 1/20 0.47
CYP2A6 P11509 2/20 0.43
LOXL2 Q9Y4K0 2/20 0.43
MMP3 P08254 1/20 0.43
ENPP2 Q13822 1/20 0.43
ALDH1A1 P00352 2/20 0.42
MELK Q14680 1/20 0.42
GSK3B P49841 1/20 0.41
CA1 P00915 2/20 0.40
TSHR P16473 1/20 0.40
HRH3 Q9Y5N1 1/20 0.40
GABRP O00591 1/20 0.40
GABRD O14764 1/20 0.40

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
SCHEMBL6446069 0.87 MMP2 (0.55) MMP2MMP12ALDH1A1MELKHRH3
SCHEMBL5631364 0.82 CA2 (0.44) CA2CA12CA3CA6CA9
SCHEMBL9672111 0.80 MMP2 (0.50) MMP2MMP12MMP3ALDH1A1MELK
SCHEMBL16216302 0.79 MMP2 (0.42) MMP2MMP12CYP2A6LOXL2ENPP2
SCHEMBL32144372 0.79 FFAR1 (0.47) ENPP2ALDH1A1MELKGSK3B
SCHEMBL7395296 0.79 GABRP (0.47) CA2CA12CA3CA6CA9
SCHEMBL82303 0.79 FFAR1 (0.47) ENPP2ALDH1A1MELKGSK3B
SCHEMBL11214760 0.78 APP (0.50) CA2CA12CA3CA6CA9
SCHEMBL11459291 0.76 APP (0.59) MMP2MMP12ALDH1A1MELKHRH3
SCHEMBL565043 0.76 MMP2 (0.47) MMP2MMP12ALDH1A1MELKHRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117466790-B Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-05-28 CN claimed
CN-117466790-A Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-01-30 CN claimed
CN-117466790-B Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-05-28 CN disclosed
CN-117466790-A Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-01-30 CN disclosed
CN-110483400-B Preparation method of pyrazole derivative 上海应用技术大学 2023-04-28 CN disclosed
CN-110467514-B Preparation method of alpha-halogenated unsaturated aldehyde ketone 上海应用技术大学 2023-03-28 CN disclosed
CN-110483430-B Preparation method of isoxazole derivative 上海应用技术大学 2023-02-10 CN disclosed
US-11174275-B2 Methods for the preparation of cyclopentaoxasilinones and cyclopentaoxaborininones and their use DREXEL UNIVERSITY (US) 2021-11-16 US disclosed
US-11174275-B2 Methods for the preparation of cyclopentaoxasilinones and cyclopentaoxaborininones and their use DREXEL UNIVERSITY (US) 2021-11-16 US disclosed
US-20210054003-A1 Methods for the preparation of cyclopentaoxasilinones and cyclopentaoxaborininones and their use DREXEL UNIVERSITY 2021-02-25 US disclosed
US-20210054003-A1 Methods for the preparation of cyclopentaoxasilinones and cyclopentaoxaborininones and their use DREXEL UNIVERSITY 2021-02-25 US disclosed
EP-1572209-A4 NOVEL QUINOXALINONE DERIVATIVES AS BRADYKININ B1 ANTAGONISTS MERCK & CO INC (US) 2006-12-06 EP disclosed
US-20060178370-A1 Ketopiperazine derivatives as bradykinin antagonists MERCK & CO., INC. 2006-08-10 US disclosed
EP-1572209-A1 NOVEL QUINOXALINONE DERIVATIVES AS BRADYKININ B1 ANTAGONISTS Merck & Co., Inc. (US) 2005-09-14 EP disclosed
US-6908921-B2 Quinoxalinone derivatives as bradykinin B1 antagonists MERCK & CO., INC. (US) 2005-06-21 US disclosed
US-20050020591-A1 2-Quinoxalinone derivatives as bradykinin antagonists and novel compounds SU DAI-SHI (US) 2005-01-27 US disclosed
WO-2004083173-A2 KETOPIPERAZINE DERIVATIVES AS BRADYKININ ANTAGONISTS MERCK & CO., INC. (US) 2004-09-30 WO disclosed
US-20040132733-A1 Novel quinoxalinone derivatives as bradykinin B1 antagonists MERCK & CO., INC. 2004-07-08 US disclosed
WO-2004054584-A1 NOVEL QUINOXALINONE DERIVATIVES AS BRADYKININ B1 ANTAGONISTS MERCK & CO., INC. (US) 2004-07-01 WO disclosed
US-4322432-A Cyclopropanecarboxylic acid alkynyl esters, processes for producing them, and their use as pesticides CIBA-GEIGY CORPORATION (US) 1982-03-30 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 (5 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-11174275-B2 Methods for the preparation of cyclopentaoxasilinones and cyclopentaoxaborininones and their use HSD17B7, CYP4A22, PPOX CA2 2694/4885CA12 1257/4885CA3 2985/4885
US-20210054003-A1 Methods for the preparation of cyclopentaoxasilinones and cyclopentaoxaborininones and their use HSD17B7, CYP4A22, PPOX CA2 2694/4885CA12 1257/4885CA3 2985/4885
US-20050020591-A1 2-Quinoxalinone derivatives as bradykinin antagonists and novel compounds BDKRB1, BDKRB2, LTB4R2 CA2 2247/4885CA12 4697/4885CA3 4606/4885
US-20060178370-A1 Ketopiperazine derivatives as bradykinin antagonists BDKRB1, BDKRB2, KLKB1 CA2 2497/4885CA12 3477/4885CA3 3726/4885
US-20040132733-A1 Novel quinoxalinone derivatives as bradykinin B1 antagonists BDKRB1, BDKRB2, LTB4R2 CA2 3226/4885CA12 4743/4885CA3 4670/4885

“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.