SCHEMBL4220096

SCHEMBL4220096

O=C(c1ccco1)N1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](COC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)c3n2)CC1

nearest known ligand 0.51

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
NT5E P21589 2/20 0.51
ADORA2A P29274 15/20 0.50
ADORA3 P0DMS8 5/20 0.47
ADORA2B P29275 5/20 0.47
ADORA1 P30542 5/20 0.47

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
SCHEMBL3910312 1.00 NT5E (0.51) NT5EADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL4220094 0.91 ADORA2A (0.56) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL3907295 0.83 ADORA1 (0.52) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL3905256 0.83 ADORA2A (0.53) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL4230807 0.83 ADORA2A (0.52) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL3908456 0.81 ADORA2A (0.53) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL4220847 0.80 ADORA2A (0.52) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL3905714 0.80 ADORA2A (0.51) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL4088376 0.80 ADORA2A (0.51) NT5EADORA2AADORA3ADORA2BADORA1
SCHEMBL4222703 0.80 ADORA2A (0.51) NT5EADORA2AADORA3ADORA2BADORA1

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-20090240045-A1 Organic Compounds NOVARTIS AG 2009-09-24 US claimed
US-20080242683-A1 Organic Compounds NOVARTIS AG (CH) 2008-10-02 US claimed
EP-1861412-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY Novartis AG (CH) 2007-12-05 EP claimed
WO-2006097260-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY NOVARTIS AG (CH) 2006-09-21 WO claimed
US-20090240045-A1 Organic Compounds NOVARTIS AG 2009-09-24 US disclosed
US-20080242683-A1 Organic Compounds NOVARTIS AG (CH) 2008-10-02 US disclosed
EP-1861412-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY Novartis AG (CH) 2007-12-05 EP disclosed
WO-2006097260-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY NOVARTIS AG (CH) 2006-09-21 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-20080242683-A1 Organic Compounds ADORA2A, ADORA3, ADORA1 NT5E 552/4885ADORA2A 1/4885ADORA3 2/4885
US-20090240045-A1 Organic Compounds CYP3A43, CYP3A4, SLCO1B3 NT5E 4792/4885ADORA2A 2314/4885ADORA3 545/4885

“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.