SCHEMBL1334396

SCHEMBL1334396

CCCn1c(=O)c2c(nc(Cc3cc[nH]n3)n2CCN(CC)CCO)n(CCc2ccc([N+](=O)[O-])cc2)c1=O

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 3/20 0.49
ADORA2B P29275 10/20 0.39
OPRM1 P35372 1/20 0.39
ADORA3 P0DMS8 5/20 0.38
CYP3A4 P08684 1/20 0.36
ADORA2A P29274 4/20 0.36
KCNH2 Q12809 3/20 0.35
SLC22A2 O15244 1/20 0.35
ADRB1 P08588 1/20 0.35
SLC6A4 P31645 1/20 0.35
SLC47A2 Q86VL8 1/20 0.35
SLC47A1 Q96FL8 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
TSHR P16473 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34

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
SCHEMBL1334827 0.89 ADORA1 (0.62) ADORA1ADORA2BADORA3CYP3A4ADORA2A
SCHEMBL1333168 0.88 ADORA1 (0.52) ADORA1ADORA2BOPRM1ADORA3ADORA2A
SCHEMBL1332546 0.86 ADORA1 (0.51) ADORA1ADORA2BOPRM1ADORA3CYP3A4
SCHEMBL1332483 0.85 ADORA1 (0.48) ADORA1ADORA2BOPRM1ADORA3CYP3A4
SCHEMBL1333504 0.85 ADORA1 (0.49) ADORA1ADORA2BOPRM1ADORA3ADORA2A
SCHEMBL1333213 0.85 ADORA1 (0.49) ADORA1ADORA2BOPRM1ADORA3ADORA2A
SCHEMBL1332418 0.84 ADORA1 (0.58) ADORA1ADORA2BADORA3CYP3A4ADORA2A
SCHEMBL1334303 0.84 ADORA1 (0.52) ADORA1ADORA2BADORA3CYP3A4ADORA2A
SCHEMBL1332479 0.83 ADORA1 (0.46) ADORA1ADORA2BOPRM1ADORA2AKCNH2
SCHEMBL1332642 0.81 ADORA1 (0.43) ADORA1ADORA2BOPRM1ADORA3ADORA2A

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 ADORA1 1/4885ADORA2B 4/4885OPRM1 451/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A ADORA1 1/4885ADORA2B 4/4885OPRM1 595/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 ADORA1 1/4885ADORA2B 4/4885OPRM1 474/4885

“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.