SCHEMBL4051900

SCHEMBL4051900

Cc1ccc(S(=O)(=O)Oc2nc(N)nc(-c3ccco3)c2[N+](=O)[O-])cc1

nearest known ligand 0.48

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 18/20 0.48
ADORA1 P30542 15/20 0.48
ALDH1A1 P00352 1/20 0.42
KEAP1 Q14145 1/20 0.40
NFE2L2 Q16236 1/20 0.40
ADORA3 P0DMS8 2/20 0.38
ADORA2B P29275 2/20 0.38

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
SCHEMBL536774 0.83 KEAP1 (0.38) ADORA2AADORA1ALDH1A1KEAP1NFE2L2
SCHEMBL7151666 0.81 ADORA2A (0.51) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL7152758 0.75 ADORA2A (0.51) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL4052390 0.74 ADORA2A (0.60) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL7152635 0.74 ADORA2A (0.49) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL4046354 0.73 ADORA2A (0.48) ADORA2AADORA1ALDH1A1ADORA3ADORA2B
SCHEMBL4046360 0.73 ADORA2A (0.48) ADORA2AADORA1ALDH1A1ADORA3ADORA2B
SCHEMBL13322066 0.73 ADORA2A (0.62) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL7151573 0.73 ADORA2A (0.49) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL5039831 0.73 MGMT (0.65) ADORA2AADORA1

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-20100130515-A1 Polymorphs and solvates of a pharmaceutical and method of making BIOGEN IDEC INC. (US) 2010-05-27 US disclosed
US-20100130515-A1 Polymorphs and solvates of a pharmaceutical and method of making BIOGEN IDEC INC. (US) 2010-05-27 US disclosed
US-7589097-B2 Triazol[4,5-d] pyramidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LIMITED (GB) 2009-09-15 US disclosed
EP-1392312-B1 TRIAZOLO 4,5-d PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS VERNALIS RES LTD (GB) 2009-03-04 EP disclosed
US-20080234296-A1 Triazolo[4,5-d] pyramidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LIMITED 2008-09-25 US disclosed
WO-2008086201-A1 POLYMORPHS AND SOLVATES OF A PHARMACEUTICAL AND METHODS OF MAKING BIOGEN IDEC MA INC. (US) 2008-07-17 WO disclosed
US-7141575-B2 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LTD. (GB) 2006-11-28 US disclosed
US-20040097526-A1 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS DEVELOPMENT LIMITED (GB) 2004-05-20 US disclosed
EP-1392312-A1 TRIAZOLO 4,5-d] PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS VERNALIS RESEARCH LIMITED (GB) 2004-03-03 EP disclosed
WO-2002055083-A1 TRIAZOLO[4,5-d] PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS VERNALIS RESEARCH LIMITED (GB) 2002-07-18 WO 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-20080234296-A1 Triazolo[4,5-d] pyramidine derivatives and their use as purinergic receptor antagonists CHRNA5, ADORA2A, CHRNA4 ADORA2A 2/4885ADORA1 10/4885ALDH1A1 2013/4885
US-20100130515-A1 Polymorphs and solvates of a pharmaceutical and method of making CYP3A7, CYP2D6, CYP3A5 ADORA2A 832/4885ADORA1 1274/4885ALDH1A1 508/4885
US-20040097526-A1 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists CHRNA5, CHRNA4, CNR1 ADORA2A 7/4885ADORA1 19/4885ALDH1A1 1377/4885

“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.