SCHEMBL4178904

SCHEMBL4178904

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccc(NC(=O)C(CC(=O)O)NC(=O)CCCCCN)cc2)c1=O

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 2/20 0.38
CHRNB4 P30926 2/20 0.38
CHRNA3 P32297 2/20 0.38
CHRNA4 P43681 2/20 0.38
TLR7 Q9NYK1 2/20 0.37
ADORA2B P29275 2/20 0.37
ADORA2A P29274 1/20 0.37
ITGB3 P05106 1/20 0.36
ITGA2B P08514 1/20 0.36
MAPT P10636 2/20 0.36
GRIA1 P42261 2/20 0.35
GHSR Q92847 3/20 0.35
CALCRL Q16602 1/20 0.35

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
SCHEMBL4179679 0.99 CHRNB2 (0.38) CHRNB2CHRNB4CHRNA3CHRNA4TLR7
SCHEMBL4186030 0.94 ADORA2A (0.36) CHRNB2CHRNB4CHRNA3CHRNA4ADORA2B
SCHEMBL4169858 0.94 ADORA2A (0.37) CHRNB2CHRNB4CHRNA3CHRNA4ADORA2B
SCHEMBL4173736 0.94 ADORA2B (0.37) ADORA2BADORA2AITGB3ITGA2BMAPT
SCHEMBL4165128 0.93 CHRNB2 (0.36) CHRNB2CHRNB4CHRNA3CHRNA4TLR7
SCHEMBL4180241 0.93 CHRNB2 (0.36) CHRNB2CHRNB4CHRNA3CHRNA4TLR7
SCHEMBL4173940 0.92 MAPT (0.36) ADORA2BADORA2AITGB3ITGA2BMAPT
SCHEMBL4184656 0.91 CHRNB2 (0.38) CHRNB2CHRNB4CHRNA3CHRNA4ADORA2B
SCHEMBL4174089 0.91 CHRNB2 (0.38) CHRNB2CHRNB4CHRNA3CHRNA4ADORA2B
SCHEMBL4174562 0.90 TLR7 (0.44) TLR7ADORA2BADORA2AMAPT

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 CHRNB2 237/4885CHRNB4 394/4885CHRNA3 121/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A CHRNB2 293/4885CHRNB4 306/4885CHRNA3 72/4885

“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.