SCHEMBL4182649

SCHEMBL4182649

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccccc2[N+](=O)[O-])c1=O

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 5/20 0.41
ADORA2A P29274 4/20 0.41
SMN1; SMN2 Q16637 3/20 0.37
TSHR P16473 3/20 0.37
ADORA1 P30542 3/20 0.37
LMNA P02545 3/20 0.36
ADORA3 P0DMS8 3/20 0.36
HTT P42858 2/20 0.36
NPSR1 Q6W5P4 1/20 0.36
JAK2 O60674 1/20 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
SCHEMBL4174076 0.90 ADORA2B (0.45) ADORA2BADORA2ASMN1; SMN2TSHRADORA1
SCHEMBL1333165 0.89 ADORA2B (0.41) ADORA2BADORA2ASMN1; SMN2TSHRADORA1
SCHEMBL1334307 0.89 ADORA2B (0.47) ADORA2BADORA2ASMN1; SMN2TSHRADORA1
SCHEMBL4167640 0.88 ADORA2B (0.43) ADORA2BADORA2ASMN1; SMN2TSHRADORA1
SCHEMBL1333052 0.88 KMT2A (0.41) ADORA2BADORA2ASMN1; SMN2ADORA1LMNA
SCHEMBL1334729 0.88 TSHR (0.34) ADORA2BADORA2ATSHRADORA1ADORA3
Hydrochloric Acid SCHEMBL4174151 0.88 ADORA2B (0.42) ADORA2BADORA2ASMN1; SMN2TSHRADORA1
SCHEMBL1332420 0.87 TSHR (0.34) ADORA2BADORA2ATSHR
SCHEMBL1332476 0.86 ADORA1 (0.41) ADORA2BADORA2ASMN1; SMN2TSHRADORA1
SCHEMBL1333448 0.85 ADORA2B (0.44) ADORA2BADORA2ASMN1; SMN2TSHRADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090068101-A9 A1 Adenosine Receptor Antagonists ENDACEA, INC. (US) 2009-03-12 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
EP-1636230-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS Endacea, Inc. (US) 2006-03-22 EP 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 (2 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-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 ADORA2B 9/4885ADORA2A 7/4885SMN1; SMN2 2531/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A ADORA2B 4/4885ADORA2A 3/4885SMN1; SMN2 3059/4885

“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.