SCHEMBL1333237

SCHEMBL1333237

CCCn1c(=O)c2[nH]c(Cc3nnn[nH]3)nc2n(CCc2ccc([N+](=O)[O-])cc2)c1=O

nearest known ligand 0.52

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.50
ADORA2B P29275 6/20 0.47
ADORA2A P29274 4/20 0.45
ADORA1 P30542 4/20 0.44
ADORA3 P0DMS8 2/20 0.44

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
SCHEMBL4551899 0.87 ADORA2B (0.58) ADORA2BADORA2AADORA1
SCHEMBL1334505 0.85 ADORA2A (0.60) CYP3A4ADORA2BADORA2AADORA1
SCHEMBL1332581 0.85 CYP3A4 (0.52) CYP3A4ADORA2BADORA2AADORA1ADORA3
SCHEMBL1334715 0.83 CYP3A4 (0.51) CYP3A4ADORA2BADORA2AADORA1ADORA3
SCHEMBL5031671 0.82 CYP3A4 (0.50) CYP3A4ADORA2BADORA2AADORA1ADORA3
SCHEMBL1334697 0.82 ADORA2B (0.49) CYP3A4ADORA2BADORA2AADORA1ADORA3
SCHEMBL1333522 0.82 ADORA2B (0.58) CYP3A4ADORA2BADORA2AADORA1ADORA3
SCHEMBL1332590 0.81 CYP3A4 (0.49) CYP3A4ADORA2BADORA2AADORA1ADORA3
SCHEMBL1332481 0.80 ADORA2A (0.57) CYP3A4ADORA2BADORA2AADORA1
SCHEMBL1334703 0.79 ADORA2B (0.37) CYP3A4ADORA2BADORA2AADORA1ADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110282031-A1 A1 ADENOSINE RECEPTOR DIAGNOSTIC PROBES WILSON CONSTANCE N (US) 2011-11-17 US disclosed
US-7902360-B2 e.g. 3-[2-(4-aminophenyl)ethyl]-8-benzyl-7-(2-ethylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility WILSON CONSTANCE N 2011-03-08 US disclosed
EP-1601649-A4 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA INC (US) 2009-03-04 EP disclosed
US-20080293705-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2008-11-27 US disclosed
US-7423041-B2 e.g. 3-[2-(4-Aminophenyl)ethyl]-8-benzyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility ENDACEA, INC. (US) 2008-09-09 US disclosed
EP-1636229-A4 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA INC (US) 2008-07-30 EP disclosed
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2007-12-06 US disclosed
US-7247639-B2 A1 adenosine receptor antagonists ENDACEA, INC. (US) 2007-07-24 US disclosed
US-20070161629-A1 A1 Adenosine Receptor Antagonists ENDACEA, INC. (US) 2007-07-12 US disclosed
US-7202252-B2 A1 adenosine receptor antagonists ENDACEA, INC. (US) 2007-04-10 US disclosed
EP-1636229-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS Endacea, Inc. (US) 2006-03-22 EP disclosed
EP-1601649-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS Endacea Inc. (US) 2005-12-07 EP disclosed
US-20050187226-A1 A1 adenosine receptor antagonists ENDACEA, INC. 2005-08-25 US disclosed
US-20050119258-A1 A1 adenosine receptor antagonists ENDACEA, INC. 2005-06-02 US disclosed
WO-2005009343-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA, INC. (US) 2005-02-03 WO disclosed
WO-2004074247-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2004-09-02 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 (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-20050119258-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 CYP3A4 386/4885ADORA2B 4/4885ADORA2A 2/4885
US-20110282031-A1 A1 ADENOSINE RECEPTOR DIAGNOSTIC PROBES ADORA1, ADORA3, ADORA2A CYP3A4 1664/4885ADORA2B 4/4885ADORA2A 3/4885
US-20070161629-A1 A1 Adenosine Receptor Antagonists ADORA1, ADORA2A, ADORA3 CYP3A4 386/4885ADORA2B 4/4885ADORA2A 2/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A CYP3A4 1092/4885ADORA2B 4/4885ADORA2A 3/4885
US-20080293705-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA2A, ADORA3 CYP3A4 386/4885ADORA2B 4/4885ADORA2A 2/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 CYP3A4 1354/4885ADORA2B 4/4885ADORA2A 2/4885

“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.