SCHEMBL4171985

SCHEMBL4171985

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccc(NC(=O)CCC(=O)O)cc2)c1=O

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 3/20 0.43
ADORA2A P29274 1/20 0.42
MAPT P10636 8/20 0.42
ADORA3 P0DMS8 1/20 0.41
TP53 P04637 1/20 0.40
ADORA1 P30542 1/20 0.40
TSHR P16473 2/20 0.39
ALDH1A1 P00352 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
L3MBTL1 Q9Y468 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
SCHEMBL5835532 0.92 MAPT (0.42) ADORA2BADORA2AMAPTADORA3TP53
SCHEMBL4171960 0.91 ADORA2B (0.40) ADORA2BADORA2AMAPTADORA3TP53
SCHEMBL4174562 0.90 TLR7 (0.44) ADORA2BADORA2AMAPTADORA3TP53
SCHEMBL4179743 0.89 TSHR (0.43) ADORA2BADORA2AADORA3TP53ADORA1
SCHEMBL4171967 0.86 ADORA1 (0.49) ADORA2BADORA2AMAPTADORA3TP53
SCHEMBL1334537 0.85 ADORA2B (0.42) ADORA2BADORA2AMAPTADORA3TP53
SCHEMBL4167578 0.85 MAPT (0.40) ADORA2BADORA2AMAPTADORA3TP53
SCHEMBL4179679 0.84 CHRNB2 (0.38) ADORA2BADORA2AMAPTTP53ADORA1
SCHEMBL1334339 0.84 ADORA2B (0.48) ADORA2BADORA2AADORA3ADORA1TSHR
SCHEMBL4178904 0.84 CHRNB2 (0.38) ADORA2BADORA2AMAPT

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 7/4885MAPT 4646/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A ADORA2B 4/4885ADORA2A 3/4885MAPT 4543/4885

“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.