SCHEMBL1333504

SCHEMBL1333504

CCCn1c(=O)c2c(nc(Cc3cccnc3)n2CCN(CC)CCO)n(CCc2ccc([N+](=O)[O-])cc2)c1=O

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 1/20 0.49
ADORA3 P0DMS8 4/20 0.40
OPRM1 P35372 1/20 0.37
ADORA2B P29275 7/20 0.36
ADORA2A P29274 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
KCNH2 Q12809 2/20 0.35
TSHR P16473 2/20 0.35
LMNA P02545 1/20 0.35
HTT P42858 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
MAPT P10636 2/20 0.35
SLC22A2 O15244 1/20 0.34
ADRB1 P08588 1/20 0.34
SLC6A4 P31645 1/20 0.34
SLC47A2 Q86VL8 1/20 0.34
SLC47A1 Q96FL8 1/20 0.34
GAA P10253 1/20 0.34
MAPK1 P28482 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
SCHEMBL1333168 0.92 ADORA1 (0.52) ADORA1ADORA3OPRM1ADORA2BADORA2A
SCHEMBL1333191 0.90 ADORA1 (0.62) ADORA1ADORA3ADORA2BADORA2ATSHR
SCHEMBL1332479 0.87 ADORA1 (0.46) ADORA1OPRM1ADORA2BADORA2ASMN1; SMN2
SCHEMBL1334349 0.86 ADORA1 (0.48) ADORA1ADORA3SMN1; SMN2TSHRLMNA
SCHEMBL1333213 0.85 ADORA1 (0.49) ADORA1ADORA3OPRM1ADORA2BADORA2A
SCHEMBL1334330 0.85 ADORA1 (0.44) ADORA1ADORA3OPRM1ADORA2BADORA2A
SCHEMBL1334396 0.85 ADORA1 (0.49) ADORA1ADORA3OPRM1ADORA2BADORA2A
SCHEMBL1334672 0.85 ADORA1 (0.44) ADORA1ADORA3OPRM1KCNH2TSHR
SCHEMBL1334465 0.84 ADORA3 (0.40) ADORA1ADORA3ADORA2BADORA2ASMN1; SMN2
SCHEMBL1333054 0.84 ADORA1 (0.47) ADORA1ADORA3OPRM1ADORA2BADORA2A

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 8 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
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 1/4885ADORA3 2/4885OPRM1 451/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A ADORA1 1/4885ADORA3 2/4885OPRM1 595/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 ADORA1 1/4885ADORA3 3/4885OPRM1 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.