SCHEMBL999075

SCHEMBL999075

O=C(I)Nc1nc(NC2CC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1

nearest known ligand 0.72

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 5/20 0.72
ADORA2A P29274 4/20 0.72
ADORA1 P30542 4/20 0.72
ADORA2B P29275 2/20 0.65
MEN1 O00255 1/20 0.65
CYP1A2 P05177 1/20 0.65
MAPK1 P28482 1/20 0.65
KMT2A Q03164 1/20 0.65
RXFP1 Q9HBX9 2/20 0.64
PMP22 Q01453 1/20 0.60
GAA P10253 1/20 0.60
HTT P42858 1/20 0.60
SIGMAR1 Q99720 1/20 0.60
SLC29A1 Q99808 1/20 0.60

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
SCHEMBL999074 1.00 ADORA3 (0.72) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL3946675 0.87 ADORA2A (0.72) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL5397531 0.87 ADORA2A (0.72) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL5033794 0.83 ADORA2A (0.76) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL3952630 0.83 ADORA2A (0.76) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL5393611 0.82 ADORA3 (0.92) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL4806342 0.82 ADORA3 (0.76) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL3956133 0.82 ADORA3 (0.92) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL5034108 0.82 ADORA3 (0.70) ADORA3ADORA2AADORA1ADORA2BMEN1
SCHEMBL5034419 0.82 ADORA3 (0.70) ADORA3ADORA2AADORA1ADORA2BMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8293720-B2 Substituted 4-{3-[6-amino-9-(3, 4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-yl]-prop-2-ynyl}-piperidine-1-carboxylic acid esters as A2AR agonists DOGWOOD PHARMACEUTICALS, INC. (US) 2012-10-23 US disclosed
US-8263762-B2 Alkoxy-carbonyl-amino-alkynyl-adenosine compounds and derivatives thereof as A2AR agonists DOGWOOD PHARMACEUTICALS, INC. (US) 2012-09-11 US disclosed
US-8252767-B2 Substituted 4-{3-[6-amino-9-(3, 4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-yl]-prop-2-ynyl}-piperidine-1-carboxylic acid esters as A2AR agonists DOGWOOD PHARMACEUTICALS, INC. (US) 2012-08-28 US disclosed
EP-2448953-A1 ALKOXY-CARBONYL-AMINO-ALKYNYL-ADENOSINE COMPOUNDS AND DERIVATIVES THATREOF AS A2AR AGONISTS Forest Laboratories Holdings Limited (BM) 2012-05-09 EP disclosed
WO-2011002917-A1 ALKOXY-CARBONYL-AMINO-ALKYNYL-ADENOSINE COMPOUNDS AND DERIVATIVES THEREOF AS A2A R AGONISTS PGXHEALTH, LLC (US) 2011-01-06 WO disclosed
US-20110003766-A1 ALKOXY-CARBONYL-AMINO-ALKYNYL-ADENOSINE COMPOUNDS AND DERIVATIVES THEREOF AS A2AR AGONISTS ADENOSINE THERAPEUTICS, LLC 2011-01-06 US disclosed
US-20110003765-A1 SUBSTITUTED 4--PIPERIDINE-1-CARBOXYLIC ACID ESTERS AS A2AR AGONISTS ADENOSINE THERAPEUTICS, LLC 2011-01-06 US disclosed
CN-101938906-A Substituted 4-{3-[6-amino-9-(3, 4-dihydroxy-tetrahydrofuran-2-yl)-9H-purin-2-yl]-propan-2-ynyl}-piperidine-1-carboxylic acid ester as A2AR agonist PGXHEALTH LLC 2011-01-05 CN disclosed
US-20090162292-A1 SUBSTITUTED 4--PIPERIDINE-1-CARBOXYLIC ACID ESTERS AS A2AR AGONISTS PGXHEALTH, LLC (US) 2009-06-25 US 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-20110003765-A1 SUBSTITUTED 4--PIPERIDINE-1-CARBOXYLIC ACID ESTERS AS A2AR AGONISTS ADORA2A, ADORA3, ADORA1 ADORA3 2/4885ADORA2A 1/4885ADORA1 3/4885
US-20090162292-A1 SUBSTITUTED 4--PIPERIDINE-1-CARBOXYLIC ACID ESTERS AS A2AR AGONISTS ADORA2A, ADORA3, ADORA1 ADORA3 2/4885ADORA2A 1/4885ADORA1 3/4885
US-20110003766-A1 ALKOXY-CARBONYL-AMINO-ALKYNYL-ADENOSINE COMPOUNDS AND DERIVATIVES THEREOF AS A2AR AGONISTS ADORA2A, ADORA3, ADORA1 ADORA3 2/4885ADORA2A 1/4885ADORA1 3/4885

“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.