SCHEMBL2868538

SCHEMBL2868538

Nc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 12/20 0.58
CA5A P35218 3/20 0.58
CA1 P00915 11/20 0.57
CA12 O43570 10/20 0.57
CA9 Q16790 10/20 0.57
CA14 Q9ULX7 6/20 0.57
CA4 P22748 3/20 0.57
CA6 P23280 2/20 0.57
CA7 P43166 2/20 0.57
CA13 Q8N1Q1 2/20 0.57
CA5B Q9Y2D0 2/20 0.57
CA3 P07451 1/20 0.57
ALDH1A1 P00352 3/20 0.46
HTT P42858 2/20 0.44
POLB P06746 1/20 0.44
TSHR P16473 2/20 0.43
USP2 O75604 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
AGO2 Q9UKV8 1/20 0.43
VCAM1 P19320 1/20 0.43

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
SCHEMBL11540331 0.88 CA2 (0.66) CA2CA5ACA1CA12CA9
SCHEMBL1172200 0.88 CA2 (0.66) CA2CA5ACA1CA12CA9
SCHEMBL2311386 0.83 POLB (0.47) CA2CA5ACA1CA12CA9
SCHEMBL6355256 0.83 GAA (0.53) CA2CA5ACA1CA12CA9
SCHEMBL28474520 0.79 TSHR (0.61) CA2CA5ACA1CA12CA9
SCHEMBL11685973 0.79 CA2 (0.56) CA2CA5ACA1CA12CA9
SCHEMBL15055314 0.79 CA2 (0.51) CA2CA5ACA1CA12CA9
SCHEMBL2281756 0.79 CA2 (0.59) CA2CA5ACA1CA12CA9
SCHEMBL65293 0.79 CYP19A1 (0.62) ALDH1A1HTTPOLBTSHRTDP1
SCHEMBL539064 0.79 ALDH1A1 (0.60) ALDH1A1HTTPOLBTSHRTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8410100-B2 Pteridinone derivatives as PI3-kinases inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-04-02 US disclosed
US-8410100-B2 Pteridinone derivatives as PI3-kinases inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-04-02 US disclosed
EP-2114945-B1 PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2010-10-20 EP disclosed
US-20100099680-A1 PTERIDINONE DERIVATIVES AS P13-KINASES INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-22 US disclosed
US-20100099680-A1 PTERIDINONE DERIVATIVES AS P13-KINASES INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-22 US disclosed
EP-2114945-A1 PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS Boehringer Ingelheim International GmbH (DE) 2009-11-11 EP disclosed
WO-2008092831-A1 PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-08-07 WO disclosed
WO-2008092831-A1 PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-08-07 WO disclosed
EP-1953163-A1 Pteridinone derivatives as PI3-kinases inhibitors Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2008-08-06 EP disclosed
EP-1953163-A1 Pteridinone derivatives as PI3-kinases inhibitors Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2008-08-06 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 (1 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-20100099680-A1 PTERIDINONE DERIVATIVES AS P13-KINASES INHIBITORS PIK3CA, PDPK1, PIK3C3 CA2 2963/4885CA5A 1681/4885CA1 3753/4885

“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.