SCHEMBL1333052

SCHEMBL1333052

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2cccc([N+](=O)[O-])c2)c1=O

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.41
ADORA2B P29275 2/20 0.41
MEN1 O00255 1/20 0.41
ADORA2A P29274 1/20 0.41
MAPT P10636 2/20 0.40
ALDH1A1 P00352 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
SMN1; SMN2 Q16637 3/20 0.39
CFTR P13569 1/20 0.38
MAPK1 P28482 1/20 0.38
ADORA3 P0DMS8 2/20 0.37
LMNA P02545 1/20 0.37
NPSR1 Q6W5P4 1/20 0.36
ADORA1 P30542 2/20 0.36

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
SCHEMBL1333165 0.93 ADORA2B (0.41) KMT2AADORA2BADORA2ASMN1; SMN2MAPK1
SCHEMBL1334329 0.92 L3MBTL1 (0.38) KMT2AADORA2BMEN1ADORA2AMAPT
SCHEMBL1333155 0.90 KMT2A (0.44) KMT2AADORA2BMEN1ADORA2AMAPT
SCHEMBL1334307 0.89 ADORA2B (0.47) ADORA2BADORA2ASMN1; SMN2MAPK1ADORA3
SCHEMBL1333451 0.89 L3MBTL1 (0.37) KMT2AADORA2BMEN1ADORA2AMAPT
SCHEMBL1334976 0.89 L3MBTL1 (0.36) KMT2AADORA2BMEN1ADORA2AMAPT
SCHEMBL4182649 0.88 ADORA2B (0.41) ADORA2BADORA2ASMN1; SMN2ADORA3LMNA
SCHEMBL1333494 0.88 ADORA2B (0.42) ADORA2BADORA2ASMN1; SMN2MAPK1ADORA3
SCHEMBL1333187 0.88 ADORA3 (0.43) ADORA2BADORA2AMAPTALDH1A1SMN1; SMN2
SCHEMBL1332476 0.88 ADORA1 (0.41) KMT2AADORA2BMEN1ADORA2AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2007-12-06 US claimed
US-20050187226-A1 A1 adenosine receptor antagonists ENDACEA, INC. 2005-08-25 US claimed
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 KMT2A 2579/4885ADORA2B 4/4885MEN1 711/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A KMT2A 2755/4885ADORA2B 4/4885MEN1 1077/4885
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 KMT2A 2626/4885ADORA2B 9/4885MEN1 3039/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 KMT2A 2329/4885ADORA2B 4/4885MEN1 1208/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A KMT2A 3200/4885ADORA2B 4/4885MEN1 851/4885

“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.