SCHEMBL2565063

SCHEMBL2565063

CC(C)(C)COc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.54
ALDH1A1 P00352 2/20 0.52
MAPT P10636 2/20 0.52
CYP1A2 P05177 1/20 0.52
CYP3A4 P08684 1/20 0.52
LMNA P02545 2/20 0.50
MAOB P27338 1/20 0.49
POLB P06746 1/20 0.49
KCNH2 Q12809 4/20 0.48
CA1 P00915 2/20 0.46
CA2 P00918 2/20 0.46
CA12 O43570 1/20 0.46
CA7 P43166 1/20 0.46
CA9 Q16790 1/20 0.46
DRD2 P14416 1/20 0.46
DRD4 P21917 1/20 0.46
DRD3 P35462 1/20 0.46
BCL9 O00512 1/20 0.46
CTNNB1 P35222 1/20 0.46
BCHE P06276 1/20 0.46

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
SCHEMBL9066838 0.89 PTGS2 (0.54) PTGS2ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL17562364 0.86 PTGS2 (0.51) PTGS2ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL2961207 0.86 PTGS2 (0.51) PTGS2ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL13962353 0.86 PTGS2 (0.51) PTGS2ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL4743797 0.85 LMNA (0.53) PTGS2ALDH1A1MAPTLMNAMAOB
SCHEMBL4356670 0.84 KCNH2 (0.51) PTGS2ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL10452633 0.83 PTGS2 (0.49) PTGS2ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL31177588 0.83 PTGS2 (0.49) PTGS2ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL10452634 0.82 PTGS2 (0.55) PTGS2ALDH1A1MAPTCYP3A4LMNA
SCHEMBL2561735 0.82 MAPT (0.54) PTGS2ALDH1A1MAPTCYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3080098-B1 INHIBITORS OF BRUTON'S TYROSINE KINASE HOFFMANN LA ROCHE (CH) 2017-12-06 EP disclosed
EP-3080098-B1 INHIBITORS OF BRUTON'S TYROSINE KINASE HOFFMANN LA ROCHE (CH) 2017-12-06 EP disclosed
US-9802920-B2 Inhibitors of bruton's tyrosine kinase HOFFMAN-LA ROCHE INC. (US) 2017-10-31 US disclosed
US-9802920-B2 Inhibitors of bruton's tyrosine kinase HOFFMAN-LA ROCHE INC. (US) 2017-10-31 US disclosed
US-9802920-B2 Inhibitors of bruton's tyrosine kinase HOFFMAN-LA ROCHE INC. (US) 2017-10-31 US disclosed
US-20160304497-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE CHUGAI PHARMACEUTICAL CO. (JP) 2016-10-20 US disclosed
US-20160304497-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE CHUGAI PHARMACEUTICAL CO. (JP) 2016-10-20 US disclosed
US-20160304497-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE CHUGAI PHARMACEUTICAL CO. (JP) 2016-10-20 US disclosed
EP-3080098-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE F. Hoffmann-La Roche AG (CH) 2016-10-19 EP disclosed
WO-2015086636-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE F. HOFFMANN-LA ROCHE AG (CH) 2015-06-18 WO disclosed
EP-2382218-A1 DELTA-5-DESATURASE INHIBITORS Takeda Pharmaceutical Company Limited (JP) 2011-11-02 EP disclosed
WO-2010087467-A1 DELTA-5-DESATURASE INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-05 WO disclosed
US-20100190747-A1 Fused ring compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-07-29 US disclosed
US-20100143980-A1 SYNTHESIS OF NOVEL XYLOSIDES AND POTENTIAL USES THEREOF BALAGURUNATHAN KUBERAN 2010-06-10 US disclosed
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2008-02-21 US disclosed
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2008-02-21 US disclosed
US-7015218-B1 Amide compounds and medicinal use thereof MITSUBISHI PHARMA CORPORATION (JP) 2006-03-21 US disclosed
EP-1176140-B1 AMIDE COMPOUNDS AND MEDICINAL USE THEREOF MITSUBISHI PHARMA CORP (JP) 2004-12-29 EP disclosed
EP-1176140-A1 AMIDE COMPOUNDS AND MEDICINAL USE THEREOF Mitsubishi Pharma Corporation (JP) 2002-01-30 EP disclosed
EP-0273242-A2 2-Pyri(mi)dylthio-aryl ether BAYER AG (DE) 1988-07-06 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 (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-20100190747-A1 Fused ring compound and use thereof CYP46A1, LTB4R2, PTGES PTGS2 20/4885ALDH1A1 875/4885MAPT 2366/4885
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same VIP, PROKR1, PGC PTGS2 157/4885ALDH1A1 3986/4885MAPT 4336/4885
US-20160304497-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE BTK, SYK, LYN PTGS2 2191/4885ALDH1A1 3931/4885MAPT 3742/4885
US-20100143980-A1 SYNTHESIS OF NOVEL XYLOSIDES AND POTENTIAL USES THEREOF CSGALNACT1, ST3GAL3, FUT6 PTGS2 1607/4885ALDH1A1 936/4885MAPT 4679/4885

“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.