SCHEMBL10455270

SCHEMBL10455270

CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@@H](O)C1O

nearest known ligand 0.81

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ HSP90B1 P14625 2/20 0.81
▸ ADORA2A P29274 7/20 0.79
▸ ADORA3 P0DMS8 4/20 0.79
▸ ADORA1 P30542 4/20 0.79
▸ ADORA2B P29275 3/20 0.79
▸ TSHR P16473 3/20 0.73
▸ MAPK1 P28482 2/20 0.73
▸ CYP2C19 P33261 1/20 0.73
▸ HSP90AA1 P07900 1/20 0.73
▸ TMIGD3 P0DMS9 1/20 0.73
▸ RXFP1 Q9HBX9 1/20 0.73
▸ MEN1 O00255 1/20 0.73
▸ CYP2C9 P11712 1/20 0.73
▸ KMT2A Q03164 1/20 0.73

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
SCHEMBL3477644 1.00 HSP90B1 (0.81) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL3422914 1.00 HSP90B1 (0.81) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL926929 1.00 HSP90B1 (0.81) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL3484693 1.00 HSP90B1 (0.81) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL1949851 0.94 HSP90B1 (0.72) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL12935991 0.89 HSP90B1 (0.83) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL14140832 0.89 HSP90B1 (0.83) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL15462103 0.89 ADORA3 (0.77) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL19423461 0.89 ADORA3 (0.77) HSP90B1ADORA2AADORA3ADORA1ADORA2B
SCHEMBL13966964 0.88 HSP90B1 (0.81) HSP90B1ADORA2AADORA3ADORA1ADORA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8222228-B2 Substituted aryl piperidinylalkynyladenosines as A2AR agonists FOREST LABORATORIES HOLDINGS LIMITED (BM) 2012-07-17 — — US disclosed
US-20110091385-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS PGXHEALTH, LLC (US) 2011-04-21 — — US disclosed
US-7888329-B2 Substituted aryl piperidinylalkynyladenosines as A2AR agonists PGXHEALTH, LLC (US) 2011-02-15 — — US disclosed
US-7737127-B2 2-propynyl adenosine analogs having A2A agonist activity and compositions thereof UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2010-06-15 — — US disclosed
US-20090280059-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS PGXHEALTH, LLC (US) 2009-11-12 — — US disclosed
US-7589076-B2 Substituted aryl piperidinylalkynyladenosines as A2AR agonists PGX HEALTH, LLC (US) 2009-09-15 — — US disclosed
US-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-07-02 — — US disclosed
US-7396825-B2 Agonists of A2A adenosine receptors for treatment of diabetic nephropathy UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2008-07-08 — — US disclosed
US-20070270373-A1 Substituted aryl piperidinylalkynyladenosines as A2AR agonists ADENOSINE THERAPEUTICS, LLC 2007-11-22 — — US disclosed
US-20070232559-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF UNIVERSITY OF VIRGINIA PATENT FOUNDATION 2007-10-04 — — US disclosed
US-7214665-B2 2-propynyl adenosine analogs having A2A agonist activity and compositions thereof UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2007-05-08 — — 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 (5 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-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES ADORA2A, PDE4A, PDE4B HSP90B1 711/4885ADORA2A 1/4885ADORA3 7/4885
US-20070232559-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF ADORA2A, ADORA3, ADORA1 HSP90B1 4386/4885ADORA2A 1/4885ADORA3 2/4885
US-20110091385-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS ADORA2A, ADORA1, ADORA3 HSP90B1 4047/4885ADORA2A 1/4885ADORA3 3/4885
US-20090280059-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS ADORA2A, ADORA1, ADORA3 HSP90B1 4047/4885ADORA2A 1/4885ADORA3 3/4885
US-20070270373-A1 Substituted aryl piperidinylalkynyladenosines as A2AR agonists ADORA2A, ADORA1, ADORA3 HSP90B1 4047/4885ADORA2A 1/4885ADORA3 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.

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