SCHEMBL1333236

SCHEMBL1333236

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccc([N+](=O)[O-])cc2)c1=O

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 4/20 0.45
ADORA2A P29274 3/20 0.45
ADORA3 P0DMS8 2/20 0.43
ADORA1 P30542 2/20 0.43
LMNA P02545 2/20 0.41
HTT P42858 2/20 0.41
MAPK1 P28482 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
TSHR P16473 3/20 0.40
NPSR1 Q6W5P4 1/20 0.40
HSD17B10 Q99714 1/20 0.40
KMT2A Q03164 1/20 0.39
ALDH1A1 P00352 1/20 0.39

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
SCHEMBL1333155 0.92 KMT2A (0.44) ADORA2BADORA2AADORA3ADORA1LMNA
SCHEMBL1333520 0.90 SMN1; SMN2 (0.43) ADORA2BADORA2AADORA1LMNASMN1; SMN2
SCHEMBL1334500 0.90 PARN (0.41) ADORA2BADORA2AADORA1LMNAHTT
SCHEMBL1333165 0.90 ADORA2B (0.41) ADORA2BADORA2AADORA3ADORA1LMNA
SCHEMBL4174076 0.88 ADORA2B (0.45) ADORA2BADORA2AADORA3ADORA1LMNA
SCHEMBL1334339 0.88 ADORA2B (0.48) ADORA2BADORA2AADORA3ADORA1LMNA
SCHEMBL1334703 0.86 ADORA2B (0.37) ADORA2BADORA2AADORA3ADORA1TSHR
SCHEMBL1332476 0.85 ADORA1 (0.41) ADORA2BADORA2AADORA3ADORA1LMNA
SCHEMBL1334837 0.83 ADORA2B (0.44) ADORA2BADORA2AADORA3ADORA1LMNA
SCHEMBL1333168 0.83 ADORA1 (0.52) ADORA2BADORA2AADORA3ADORA1LMNA

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 12 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
US-20090068101-A9 A1 Adenosine Receptor Antagonists ENDACEA, INC. (US) 2009-03-12 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-20070274910-A1 e.g. 3-[2-(2-Aminophenyl)ethyl]-8-benzyl-7-(2-methylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility ENDACEA, INC. (US) 2007-11-29 US disclosed
US-7247639-B2 A1 adenosine receptor antagonists ENDACEA, INC. (US) 2007-07-24 US disclosed
EP-1636230-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS Endacea, Inc. (US) 2006-03-22 EP disclosed
EP-1636229-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS Endacea, Inc. (US) 2006-03-22 EP disclosed
US-20050187226-A1 A1 adenosine receptor antagonists ENDACEA, INC. 2005-08-25 US disclosed
WO-2005009343-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA, INC. (US) 2005-02-03 WO disclosed
WO-2004110379-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2004-12-23 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 (5 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-20110282031-A1 A1 ADENOSINE RECEPTOR DIAGNOSTIC PROBES ADORA1, ADORA3, ADORA2A ADORA2B 4/4885ADORA2A 3/4885ADORA3 2/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A ADORA2B 4/4885ADORA2A 3/4885ADORA3 2/4885
US-20070274910-A1 e.g. 3-[2-(2-Aminophenyl)ethyl]-8-benzyl-7-(2-methylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility HRH3, HRH1, HRH2 ADORA2B 9/4885ADORA2A 7/4885ADORA3 5/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 ADORA2B 4/4885ADORA2A 2/4885ADORA3 3/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A ADORA2B 4/4885ADORA2A 3/4885ADORA3 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.