SCHEMBL12020307

SCHEMBL12020307

[C-]#[N+]c1c(N)nc(S)c(C#N)c1-c1ccc(OC[C@H]2COC(C)(C)O2)cc1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ MAPK14 Q16539 3/20 0.34
▸ ADORA2B P29275 6/20 0.34
▸ HTR1B P28222 1/20 0.34
▸ OPRK1 P41145 1/20 0.34
▸ FFAR4 Q5NUL3 1/20 0.34
▸ SIGMAR1 Q99720 1/20 0.34
▸ ADORA1 P30542 7/20 0.34
▸ NPC1 O15118 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ ADORA2A P29274 2/20 0.33
▸ PRF1 P14222 1/20 0.33
▸ ADORA3 P0DMS8 1/20 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
SCHEMBL12020287 1.00 MAPK14 (0.34) MAPK14ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12020317 1.00 MAPK14 (0.34) MAPK14ADORA2BHTR1BOPRK1FFAR4
SCHEMBL3602017 0.89 ADORA2B (0.43) ADORA2BHTR1BOPRK1FFAR4SIGMAR1
SCHEMBL381709 0.89 ADORA2B (0.43) ADORA2BHTR1BOPRK1FFAR4SIGMAR1
SCHEMBL252404 0.89 ADORA2B (0.43) ADORA2BHTR1BOPRK1FFAR4SIGMAR1
SCHEMBL13390169 0.89 — —
SCHEMBL12536086 0.86 KDM4E (0.40) ADORA2BHTR1BOPRK1FFAR4SIGMAR1
SCHEMBL12534694 0.85 MAPT (0.43) MAPK14ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12535075 0.85 MAPT (0.43) MAPK14ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12535083 0.80 ADORA1 (0.34) ADORA2BADORA1KDM4EALDH1A1

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9095582-B2 Substituted aryloxazoles and their use BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-08-04 — — US disclosed
US-20140162981-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-12 — — US disclosed
US-8741834-B2 Dipeptoid prodrugs and the use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-03 — — US disclosed
US-8440700-B2 Substituted aryloxazoles and their use BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-05-14 — — US disclosed
US-20110294719-A1 DIPEPTOID PRODRUGS AND THE USE THEREOF Bayer Schering Pharma 2011-12-01 — — US disclosed
US-20110237629-A1 AMINO ACID ESTER PRODRUGS AND THE USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-09-29 — — US disclosed
US-20110130377-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-06-02 — — US disclosed
US-20100048641-A1 Use of Adenosine A1 and/or Dual A1/2ab Agonists for Production of Medicaments for Treating Diseases BAYER HEALTHCARE AG LAW AND PATENTS,PATENTS AND LICENSING (DE) 2010-02-25 — — US disclosed
US-20080269300-A1 Substituted Phenylaminothiazoles and Use Thereof BAYER HEALTHCARE AG (DE) 2008-10-30 — — 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 (6 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-20100048641-A1 Use of Adenosine A1 and/or Dual A1/2ab Agonists for Production of Medicaments for Treating Diseases ADORA1, ADORA2B, ADORA2A MAPK14 3046/4885ADORA2B 2/4885HTR1B 61/4885
US-20080269300-A1 Substituted Phenylaminothiazoles and Use Thereof PAH, TNNT2, VHL MAPK14 320/4885ADORA2B 2425/4885HTR1B 1807/4885
US-20110294719-A1 DIPEPTOID PRODRUGS AND THE USE THEREOF DPP4, DPP3, DNPEP MAPK14 1195/4885ADORA2B 1900/4885HTR1B 1563/4885
US-20110237629-A1 AMINO ACID ESTER PRODRUGS AND THE USE THEREOF DNPEP, AADAT, DAO MAPK14 673/4885ADORA2B 942/4885HTR1B 1353/4885
US-20110130377-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE AADAC, CYP4X1, AGXT MAPK14 2133/4885ADORA2B 3694/4885HTR1B 1538/4885
US-20140162981-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE CYP4X1, AHR, AGXT MAPK14 2221/4885ADORA2B 3238/4885HTR1B 1592/4885

“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.

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