SCHEMBL4644859

SCHEMBL4644859

CCOC(=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BCL9 O00512 1/20 0.58
CTNNB1 P35222 1/20 0.58
HTR2A P28223 1/20 0.54
KMT2A Q03164 3/20 0.50
GAA P10253 1/20 0.50
MAPT P10636 5/20 0.49
CRHBP P24387 1/20 0.49
CRHR2 Q13324 1/20 0.49
MGLL Q99685 2/20 0.49
SMN1; SMN2 Q16637 3/20 0.48
RAB9A P51151 2/20 0.48
ALDH1A1 P00352 2/20 0.48
NPC1 O15118 1/20 0.48
KDM4E B2RXH2 1/20 0.48
LMNA P02545 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
PTGS2 P35354 2/20 0.48
PTPN7 P35236 1/20 0.47
PTPN12 Q05209 1/20 0.47
PTPN22 Q9Y2R2 1/20 0.47

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
SCHEMBL278663 0.90 BCL9 (0.62) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL12858126 0.88 BCL9 (0.60) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL15997205 0.87 PTGS2 (0.59) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL6444724 0.86 BCL9 (0.59) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL7207426 0.84 BCL9 (0.50) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL656776 0.84 PTGS2 (0.66) BCL9CTNNB1KMT2AGAAMAPT
SCHEMBL4642193 0.84 HTR2A (0.58) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL5459025 0.83 BCL9 (0.52) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL31615724 0.83 BCL9 (0.52) BCL9CTNNB1HTR2AKMT2AGAA
SCHEMBL15987340 0.82 HTR2A (0.56) BCL9CTNNB1HTR2AKMT2AGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9062028-B2 Bicyclic nitrogen containing heteroaryl TGR5 receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2015-06-23 US disclosed
US-9062028-B2 Bicyclic nitrogen containing heteroaryl TGR5 receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2015-06-23 US disclosed
US-20140080788-A1 NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY 2014-03-20 US disclosed
US-20140080788-A1 NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY 2014-03-20 US disclosed
EP-2702042-A1 NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS Bristol-Myers Squibb Company (US) 2014-03-05 EP disclosed
WO-2012149236-A1 NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-01 WO disclosed
US-20120277190-A1 PRODRUGS OF COMPOUNDS THAT INHIBIT TRPV1 RECEPTOR ABBVIE INC. 2012-11-01 US disclosed
US-8232309-B2 Prodrugs of compounds that inhibit TRPV1 receptor ABBOTT LABORATORIES (US) 2012-07-31 US disclosed
EP-1957464-A1 INDAZOLE DERIVATIVES THAT INHIBIT TRPVl RECEPTOR Abbott Laboratories (US) 2008-08-20 EP disclosed
WO-2007050732-A1 INDAZOLE DERIVATIVES THAT INHIBIT TRPVl RECEPTOR ABBOTT LABORATORIES (US) 2007-05-03 WO disclosed
US-20070099954-A1 Prodrugs of compounds that inhibit TRPV1 receptor ABBVIE INC. 2007-05-03 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 (3 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-20120277190-A1 PRODRUGS OF COMPOUNDS THAT INHIBIT TRPV1 RECEPTOR TRPV1, TRPV3, TRPA1 BCL9 4617/4885CTNNB1 2157/4885HTR2A 383/4885
US-20140080788-A1 NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS GRK5, GPBAR1, GPR55 BCL9 3928/4885CTNNB1 3886/4885HTR2A 235/4885
US-20070099954-A1 Prodrugs of compounds that inhibit TRPV1 receptor TRPV1, TRPV3, TRPA1 BCL9 4617/4885CTNNB1 2157/4885HTR2A 383/4885

“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.