SCHEMBL1334477

SCHEMBL1334477

CCCn1c(=O)c2c(nc(Cc3nscc3F)n2CCNCC)n(CCc2ccccc2[N+](=O)[O-])c1=O

nearest known ligand 0.37

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.34
ADORA2B P29275 7/20 0.33
ADORA2A P29274 5/20 0.33
ADORA1 P30542 3/20 0.32
ADORA3 P0DMS8 1/20 0.31

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
SCHEMBL1332420 0.92 TSHR (0.34) TSHRADORA2BADORA2A
SCHEMBL4174076 0.85 ADORA2B (0.45) TSHRADORA2BADORA2AADORA1ADORA3
SCHEMBL1332421 0.85 ADORA1 (0.40) TSHRADORA2BADORA2AADORA1
SCHEMBL1333091 0.81 TSHR (0.35) TSHRADORA2BADORA2AADORA1
SCHEMBL5031552 0.79 PCK1 (0.44) ADORA2BADORA2AADORA1
SCHEMBL4182649 0.78 ADORA2B (0.41) TSHRADORA2BADORA2AADORA1ADORA3
SCHEMBL1333447 0.76 ADORA2B (0.37) TSHRADORA2BADORA2AADORA1ADORA3
SCHEMBL1333236 0.74 ADORA2B (0.45) TSHRADORA2BADORA2AADORA1ADORA3
SCHEMBL1333093 0.74 ADORA1 (0.45) TSHRADORA2BADORA2AADORA1
SCHEMBL1334729 0.74 TSHR (0.34) TSHRADORA2BADORA2AADORA1ADORA3

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 13 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-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

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 TSHR 472/4885ADORA2B 4/4885ADORA2A 3/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A TSHR 208/4885ADORA2B 4/4885ADORA2A 3/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 TSHR 252/4885ADORA2B 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.