SCHEMBL1982965

SCHEMBL1982965

CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N(CO)CCc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.72

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 19/20 0.72
ADORA2A P29274 19/20 0.72
ADORA1 P30542 13/20 0.72
ADORA2B P29275 10/20 0.65

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
SCHEMBL7012704 1.00 ADORA3 (0.72) ADORA3ADORA2AADORA1ADORA2B
Hydrochloric Acid SCHEMBL5089282 0.99 ADORA3 (0.71) ADORA3ADORA2AADORA1ADORA2B
Sulfuric Acid SCHEMBL7224612 0.96 ADORA3 (0.67) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7228503 0.96 ADORA3 (0.66) ADORA3ADORA2AADORA1ADORA2B
Maleic Acid SCHEMBL7223381 0.95 ADORA3 (0.65) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7456601 0.91 ADORA3 (0.58) ADORA3ADORA2AADORA1ADORA2B
Carboxynaphthol SCHEMBL7223449 0.90 ADORA3 (0.59) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7228509 0.90 ADORA3 (0.58) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7223384 0.89 ADORA3 (0.56) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL5093477 0.88 ADORA3 (0.57) ADORA3ADORA2AADORA1ADORA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240180854-A1 USE OF BETA-ADRENERGIC INVERSE AGONISTS FOR SMOKING CESSATION INVION INC (AU) 2024-06-06 US claimed
CN-106390128-B Use of beta-adrenergic inverse agonists for smoking cessation 伊沃恩有限公司 2022-07-08 CN claimed
EP-3513787-A1 USE OF BETA-ADRENERGIC INVERSE AGONISTS FOR SMOKING CESSATION Invion, Inc (AU) 2019-07-24 EP claimed
US-20180280323-A1 USE OF BETA-ADRENERGIC INVERSE AGONISTS FOR SMOKING CESSATION INVION INC (AU) 2018-10-04 US claimed
EP-2665741-A2 USE OF BETA-ADRENERGIC INVERSE AGONISTS FOR SMOKING CESSATION Invion, Inc (AU) 2013-11-27 EP claimed
WO-2012096866-A2 USE OF BETA-ADRENERGIC INVERSE AGONISTS FOR SMOKING CESSATION INVERSEON, INC. (US) 2012-07-19 WO claimed
JP-4156035-B2 2008-09-24 JP claimed
US-20040091407-A1 Novel process for preparing crystalline particles SMITHKLINE BEECHAM CORPORATION 2004-05-13 US claimed
EP-1090022-B1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LTD (GB) 2003-08-06 EP claimed
EP-1294362-A1 NOVEL PROCESS FOR PREPARING CRYSTALLINE PARTICLES GLAXO GROUP LIMITED (GB) 2003-03-26 EP claimed
WO-2002072067-A2 PHARMACEUTICAL AEROSOL FORMULATION GLAXO GROUP LIMITED (GB) 2002-09-19 WO claimed
WO-2002067909-A1 NEW METHOD OF BRONCHODILATORY THERAPY GLAXO GROUP LIMITED (GB) 2002-09-06 WO claimed
US-6426337-B1 ANTIINFLAMMATORY AGENTS SMITHKLINE BEECHAM CORPORATION 2002-07-30 US claimed
US-20020086850-A1 2-(purin-9-yl)-tetrahydrofuran-3,4-diol derivatives COX BRIAN (GB) 2002-07-04 US claimed
WO-2002000200-A1 NOVEL PROCESS FOR PREPARING CRYSTALLINE PARTICLES GLAXO GROUP LIMITED (GB) 2002-01-03 WO claimed
JP-2001506668-A 2001-05-22 JP claimed
EP-1090022-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 2001-04-11 EP claimed
WO-1999067265-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1999-12-29 WO claimed
EP-0948509-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1999-10-13 EP claimed
WO-1998028319-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1998-07-02 WO claimed

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-20180280323-A1 USE OF BETA-ADRENERGIC INVERSE AGONISTS FOR SMOKING CESSATION ADRB1, ADRB2, ADRB3 ADORA3 99/4885ADORA2A 270/4885ADORA1 71/4885
US-20020086850-A1 2-(purin-9-yl)-tetrahydrofuran-3,4-diol derivatives PURB, P2RX3, P2RY2 ADORA3 182/4885ADORA2A 202/4885ADORA1 135/4885
US-20240180854-A1 USE OF BETA-ADRENERGIC INVERSE AGONISTS FOR SMOKING CESSATION ADRB1, ADRB2, ADRB3 ADORA3 107/4885ADORA2A 225/4885ADORA1 81/4885

“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.