SCHEMBL2686608

SCHEMBL2686608

CCCCC#CC(O)c1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.49
MAPK1 P28482 1/20 0.49
HTT P42858 1/20 0.47
CACNA2D1 P54289 1/20 0.42
CACNB2 Q08289 1/20 0.42
CACNA1C Q13936 1/20 0.42
LMNA P02545 1/20 0.42
TSHR P16473 1/20 0.42
KCNH2 Q12809 1/20 0.41
PTGS2 P35354 1/20 0.41
NAAA Q02083 2/20 0.40
KDM4E B2RXH2 1/20 0.39
ASAH1 Q13510 2/20 0.38
OPRM1 P35372 1/20 0.38
OPRD1 P41143 1/20 0.38
OPRK1 P41145 1/20 0.38
OPRL1 P41146 1/20 0.38
S1PR1 P21453 1/20 0.38
AOC3 Q16853 1/20 0.38
ACER2 Q5QJU3 1/20 0.37

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
SCHEMBL9243871 0.95 ALDH1A1 (0.47) ALDH1A1MAPK1HTTCACNA2D1CACNB2
SCHEMBL31682136 0.93 ALDH1A1 (0.46) ALDH1A1MAPK1HTTCACNA2D1CACNB2
SCHEMBL16407272 0.89 ALDH1A1 (0.51) ALDH1A1MAPK1HTTCACNA2D1CACNB2
SCHEMBL24081260 0.81 S1PR1 (0.40) ALDH1A1OPRM1OPRD1OPRK1OPRL1
SCHEMBL11299259 0.81 ALDH1A1 (0.54) ALDH1A1MAPK1HTTCACNA2D1CACNB2
SCHEMBL22097049 0.81 ALDH1A1 (0.47) ALDH1A1MAPK1HTTCACNA2D1CACNB2
SCHEMBL12003427 0.80 CYP2C19 (0.41) ALDH1A1S1PR1AOC3
SCHEMBL11549791 0.79 ALOX5 (0.43) PTGS2S1PR1AOC3
SCHEMBL12003451 0.79 FFAR1 (0.38) ALDH1A1HTTLMNATSHR
SCHEMBL24081309 0.79 S1PR1 (0.41) S1PR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-11263787-A None JP disclosed
CN-112264105-B Supported palladium catalyst for synthesis of substituted ketone and bisphenol F 江南大学 2021-12-03 CN disclosed
CN-111974456-B Copper catalyst for propargyl alcohol rearrangement and preparation method thereof 江南大学 2021-11-23 CN disclosed
CN-112264105-A Supported palladium catalyst for synthesis of substituted ketone and bisphenol F 江南大学 2021-01-26 CN disclosed
CN-111974456-A Copper catalyst for propargyl alcohol rearrangement and preparation method thereof 江南大学 2020-11-24 CN disclosed
WO-2020156238-A1 COPPER-CATALYZED METHOD FOR PREPARING ALDEHYDE OR KETONE COMPOUND BY OXIDIZING ALCOHOL BY USING OXYGEN AS OXIDANT, AND APPLICATION THEREOF 复旦大学 2020-08-06 WO disclosed
US-9464097-B2 Gold complexes UNIVERSITY COURT OF THE UNIVERSITY OF ST. ANDREWS (GB) 2016-10-11 US disclosed
US-20160016976-A2 GOLD COMPLEXES UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS (GB) 2016-01-21 US disclosed
US-20160016976-A2 GOLD COMPLEXES UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS (GB) 2016-01-21 US disclosed
US-20130035322-A1 GOLD COMPLEXES UNIVERSITY COURT OF THE UNIVERSITY OF ST. ANDREWS (GB) 2013-02-07 US disclosed
US-7763734-B2 Synthesis, structure and use of bisoxazolidines for asymmetric catalysis and synthesis GEORGETOWN UNIVERSITY (US) 2010-07-27 US disclosed
US-7763734-B2 Synthesis, structure and use of bisoxazolidines for asymmetric catalysis and synthesis GEORGETOWN UNIVERSITY (US) 2010-07-27 US disclosed
US-20070265255-A1 SYNTHESIS, STRUCTURE AND USE OF BISOXAZOLIDINES FOR ASYMMETRIC CATALYSIS AND SYNTHESIS GEORGETOWN UNIVERSITY 2007-11-15 US disclosed
US-20070265255-A1 SYNTHESIS, STRUCTURE AND USE OF BISOXAZOLIDINES FOR ASYMMETRIC CATALYSIS AND SYNTHESIS GEORGETOWN UNIVERSITY 2007-11-15 US disclosed
US-20040181094-A1 Transition metal oxo complexes as catalysts of synthetic processes involving alkyne reactants REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE 2004-09-16 US disclosed
JP-H11263787-A PRODUCTION OF ISOCHROMANONE DERIVATIVE JAPAN SCIENCE & TECHNOLOGY CORP 1999-09-28 JP disclosed
US-5410094-A Tertiary alkynols LOYOLA UNIVERSITY OF CHICAGO (US) 1995-04-25 US disclosed
US-5349071-A Process for preparing tertiary alkynols LOYOLA UNIVERSITY OF CHICAGO (US) 1994-09-20 US disclosed
WO-1994012457-A1 PROCESS FOR PREPARING TERTIARY ALKYNOLS LOYOLA UNIVERSITY OF CHICAGO (US) 1994-06-09 WO disclosed
US-4268455-A Chelating tertiary amino metal amides EXXON RESEARCH & ENGINEERING CO. (US) 1981-05-19 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 (4 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-20130035322-A1 GOLD COMPLEXES MCL1, HUNK, HAGH ALDH1A1 1023/4885MAPK1 3126/4885HTT 2485/4885
US-20070265255-A1 SYNTHESIS, STRUCTURE AND USE OF BISOXAZOLIDINES FOR ASYMMETRIC CATALYSIS AND SYNTHESIS ADH5, ADH1C, ADH1A ALDH1A1 69/4885MAPK1 4348/4885HTT 4192/4885
US-20160016976-A2 GOLD COMPLEXES MCL1, HUNK, DKC1 ALDH1A1 1006/4885MAPK1 2977/4885HTT 2371/4885
US-20040181094-A1 Transition metal oxo complexes as catalysts of synthetic processes involving alkyne reactants POLR1G, PYM1, APEX1 ALDH1A1 3099/4885MAPK1 4675/4885HTT 3550/4885

“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.