SCHEMBL5616732

SCHEMBL5616732

O=C(O)C=Cc1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1

nearest known ligand 0.74

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 7/20 0.74
ADORA3 P0DMS8 7/20 0.74
ADORA2A P29274 3/20 0.74
ADORA1 P30542 3/20 0.74
RARB P10826 1/20 0.45
PTPN1 P18031 1/20 0.39
MTOR P42345 7/20 0.38
PIK3CA P42336 1/20 0.38
S1PR1 P21453 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
SCHEMBL6555070 1.00 ADORA2B (0.74) ADORA2BADORA3ADORA2AADORA1RARB
SCHEMBL5616731 1.00 ADORA2B (0.74) ADORA2BADORA3ADORA2AADORA1RARB
SCHEMBL6555076 1.00 ADORA2B (0.74) ADORA2BADORA3ADORA2AADORA1RARB
Hydrochloric Acid SCHEMBL6554025 0.99 ADORA2B (0.73) ADORA2BADORA3ADORA2AADORA1RARB
SCHEMBL6554054 0.99 ADORA2B (0.72) ADORA2BADORA3ADORA2AADORA1RARB
SCHEMBL6554049 0.99 ADORA2B (0.72) ADORA2BADORA3ADORA2AADORA1RARB
Ethylene SCHEMBL6745654 0.98 ADORA2B (0.74) ADORA2BADORA3ADORA2AADORA1RARB
Ethylene SCHEMBL6745653 0.98 ADORA2B (0.74) ADORA2BADORA3ADORA2AADORA1RARB
Ethylene SCHEMBL7664290 0.98 ADORA2B (0.74) ADORA2BADORA3ADORA2AADORA1RARB
Ethylene SCHEMBL7664296 0.98 ADORA2B (0.74) ADORA2BADORA3ADORA2AADORA1RARB

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7002012-B2 Substituted (1,3-bis(cyclohexylmethyl)-1,2,3,6-tetrahydro-2,6-dioxo-9h-purin-8-YI)phenyl derivatives, their preparation and their use in the treatment of inflammatory conditions and immune disorders SMITHKLINE BEECHAM CORPORATION (US) 2006-02-21 US claimed
US-20020035156-A1 Combination therapy in the prevention of cardiovascular disorders RONIKER BARBARA (US) 2002-03-21 US claimed
EP-0775141-B1 PHENYL XANTHINE DERIVATIVES WELLCOME FOUND (GB) 2001-09-26 EP claimed
US-20070072861-A1 Method of using cyclooxygenase-2 inhibitors in the prevention of cardiovascular disorders RONIKER BARBARA 2007-03-29 US disclosed
US-7002012-B2 Substituted (1,3-bis(cyclohexylmethyl)-1,2,3,6-tetrahydro-2,6-dioxo-9h-purin-8-YI)phenyl derivatives, their preparation and their use in the treatment of inflammatory conditions and immune disorders SMITHKLINE BEECHAM CORPORATION (US) 2006-02-21 US disclosed
EP-0970081-B1 SUBSTITUTED (1,3-BIS(CYCLOHEXYLMETHYL)-1,2,3,6-TETRAHYDRO-2,6-DIOXO-9H-PURIN-8-YL)PHENYL DERIVATIVES, THEIR PREPARATION AND THEIR USE IN THE TREATMENT OF INFLAMMATORY CONDITIONS AND IMMUNE DISORDERS GLAXO GROUP LTD (GB) 2005-09-14 EP disclosed
US-6770267-B2 Methods of treating periodontal disease SMITHKLINE BEECHAM CORPORATION 2004-08-03 US disclosed
US-20040034020-A1 Methods of treating periodontal disease DALUGE SUSAN MARY (US) 2004-02-19 US disclosed
EP-1104422-B1 PHENYL XANTHINE DERIVATIVES GLAXO GROUP LTD (GB) 2004-02-18 EP disclosed
US-20030181471-A1 Substituted (1,3-bis(cyclohexylmethyl)-1,2,3,6-tetrahydro-2,6-dioxo-9h-purin-8-YI)phenyl derivatives, their preparation and their use in the treatment of inflammatory conditions and immune disorders DALUGE SUSAN MARY (US) 2003-09-25 US disclosed
US-6608069-B1 Treating AIDS-related diarrhea or infectious diarrhea, tissue damage or dermatitis associated with leukocyte infiltration into tissue, asthma, inflammatory bowel condition, eczema, or psoriasis SMITHKLINE BEECHAM CORPORATION 2003-08-19 US disclosed
US-6355646-B1 IMMUNOLOGY TREATMENT OF INFLAMMATORY CONDITIONS AND IMMUNE DISORDERS SEPTIC SHOCK GLAXO WELLCOME INC. 2002-03-12 US disclosed
EP-0775141-B1 PHENYL XANTHINE DERIVATIVES WELLCOME FOUND (GB) 2001-09-26 EP disclosed
EP-1104422-A1 PHENYL XANTHINE DERIVATIVES GLAXO GROUP LIMITED (GB) 2001-06-06 EP disclosed
WO-2000009507-A1 PHENYL YANTHINE DERIVATIVES GLAXO GROUP LIMITED (GB) 2000-02-24 WO disclosed
EP-0970081-A1 SUBSTITUTED (1,3-BIS(CYCLOHEXYLMETHYL)-1,2,3,6-TETRAHYDRO-2,6-DIOXO-9H-PURIN-8-YL)PHENYL DERIVATIVES, THEIR PREPARATION AND THEIR USE IN THE TREATMENT OF INFLAMMATORY CONDITIONS AND IMMUNE DISORDERS GLAXO GROUP LIMITED (GB) 2000-01-12 EP disclosed
WO-1998035966-A1 SUBSTITUTED (1,3-BIS(CYCLOHEXYLMETHYL)-1,2,3,6-TETRAHYDRO-2,6-DIOXO-9H-PURIN-8-YL)PHENYL DERIVATIVES, THEIR PREPARATION AND THEIR USE IN THE TREATMENT OF INFLAMMATORY CONDITIONS AND IMMUNE DISORDERS GLAXO GROUP LIMITED (GB) 1998-08-20 WO disclosed
US-5776940-A COMPOUNDS FOR TREATMENT OF SEPTIC SHOCK, ANTIINFLAMMATORY AND ANTIALLERGENS GLAXO WELLCOME INC. (US) 1998-07-07 US disclosed
EP-0775141-A1 PHENYL XANTHINE DERIVATIVES THE WELLCOME FOUNDATION LIMITED (GB) 1997-05-28 EP disclosed
WO-1996004280-A1 PHENYL XANTHINE DERIVATIVES THE WELLCOME FOUNDATION LIMITED (GB) 1996-02-15 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 (4 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-20070072861-A1 Method of using cyclooxygenase-2 inhibitors in the prevention of cardiovascular disorders PTGS2, PTGES2, PTGIS ADORA2B 517/4885ADORA3 2011/4885ADORA2A 666/4885
US-20030181471-A1 Substituted (1,3-bis(cyclohexylmethyl)-1,2,3,6-tetrahydro-2,6-dioxo-9h-purin-8-YI)phenyl derivatives, their preparation and their use in the treatment of inflammatory conditions and immune disorders NOD1, PURB, NOD2 ADORA2B 617/4885ADORA3 609/4885ADORA2A 996/4885
US-20040034020-A1 Methods of treating periodontal disease MMP8, LPO, PTGES3 ADORA2B 680/4885ADORA3 730/4885ADORA2A 660/4885
US-20020035156-A1 Combination therapy in the prevention of cardiovascular disorders FABP3, TNNT2, TNNI3 ADORA2B 705/4885ADORA3 1185/4885ADORA2A 519/4885

“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.