SCHEMBL1333155

SCHEMBL1333155

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

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.44
ADORA2B P29275 2/20 0.44
ADORA2A P29274 2/20 0.44
MEN1 O00255 1/20 0.44
MAPT P10636 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.42
CFTR P13569 1/20 0.41
ALDH1A1 P00352 2/20 0.41
ADORA3 P0DMS8 3/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
ADORA1 P30542 3/20 0.39
LMNA P02545 1/20 0.39
TSHR P16473 1/20 0.39
HTT P42858 1/20 0.39
NPSR1 Q6W5P4 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
SCHEMBL1333236 0.92 ADORA2B (0.45) KMT2AADORA2BADORA2AALDH1A1ADORA3
SCHEMBL1333052 0.90 KMT2A (0.41) KMT2AADORA2BADORA2AMEN1MAPT
SCHEMBL1334718 0.88 L3MBTL1 (0.39) KMT2AADORA2BADORA2AMEN1MAPT
SCHEMBL4174076 0.87 ADORA2B (0.45) ADORA2BADORA2AADORA3SMN1; SMN2ADORA1
SCHEMBL4175969 0.86 ADORA2B (0.47) ADORA2BADORA2AADORA3SMN1; SMN2ADORA1
SCHEMBL1333520 0.84 SMN1; SMN2 (0.43) ADORA2BADORA2AMAPTALDH1A1SMN1; SMN2
SCHEMBL1334494 0.84 KMT2A (0.45) KMT2AADORA2BADORA2AMEN1MAPT
SCHEMBL1333054 0.83 ADORA1 (0.47) KMT2AADORA2BADORA2AMEN1MAPT
SCHEMBL1334339 0.83 ADORA2B (0.48) KMT2AADORA2BADORA2AADORA3SMN1; SMN2
SCHEMBL1334500 0.83 PARN (0.41) KMT2AADORA2BADORA2AMEN1MAPT

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
EP-1636229-A4 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA INC (US) 2008-07-30 EP claimed
US-7247639-B2 A1 adenosine receptor antagonists ENDACEA, INC. (US) 2007-07-24 US claimed
EP-1636229-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS Endacea, Inc. (US) 2006-03-22 EP claimed
US-20050187226-A1 A1 adenosine receptor antagonists ENDACEA, INC. 2005-08-25 US claimed
WO-2005009343-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA, INC. (US) 2005-02-03 WO 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
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
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 (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-20110282031-A1 A1 ADENOSINE RECEPTOR DIAGNOSTIC PROBES ADORA1, ADORA3, ADORA2A KMT2A 2579/4885ADORA2B 4/4885ADORA2A 3/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A KMT2A 2755/4885ADORA2B 4/4885ADORA2A 3/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 KMT2A 2329/4885ADORA2B 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.