SCHEMBL726078

SCHEMBL726078

O=C(NCCN1CCCCC1)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 17/20 1.00
ADORA3 P0DMS8 2/20 0.59
ADORA1 P30542 2/20 0.59
ADORA2B P29275 1/20 0.59

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
SCHEMBL7130822 1.00 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL31181359 1.00 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL7130825 1.00 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL726079 1.00 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4376477 0.97 ADORA2A (1.00) ADORA2A
SCHEMBL4376473 0.97 ADORA2A (1.00) ADORA2A
SCHEMBL6324036 0.95 ADORA2A (0.90) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6324041 0.95 ADORA2A (0.90) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6411758 0.95 ADORA2A (0.90) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6913647 0.95 ADORA2A (0.90) ADORA2AADORA3ADORA1ADORA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050250730-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-11-10 US claimed
US-20050209185-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-09-22 US claimed
US-6900309-B1 Purine derivatives PFIZER INC (US) 2005-05-31 US claimed
US-20040171576-A1 Adenosine a2a receptor agonist and an anticholinergic agent in combination for treating obstructive airways diseases PFIZER INC. 2004-09-02 US claimed
EP-1395287-A1 AN ADENOSINE A2A RECEPTOR AGONIST AND AN ANTICHOLINERGIC AGENT IN COMBINATION FOR TREATING OBSTRUCTIVE AIRWAYS DISEASES PFIZER INC. (US) 2004-03-10 EP claimed
US-20030109485-A1 Pharmaceutical combination PFIZER INC. 2003-06-12 US claimed
US-20030013675-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-01-16 US claimed
WO-2002096462-A1 AN ADENOSINE A2A RECEPTOR AGONIST AND AN ANTICHOLINERGIC AGENT IN COMBINATION FOR TREATING OBSTRUCTIVE AIRWAYS DISEASES PFIZER INC. (US) 2002-12-05 WO claimed
EP-2608794-A1 METHODS AND COMPOSITIONS FOR PREVENTING OR TREATING OBESITY Northeastern University (US) 2013-07-03 EP disclosed
WO-2012027695-A1 METHODS AND COMPOSITIONS FOR PREVENTING OR TREATING OBESITY NORTHEASTERN UNIVERSITY (US) 2012-03-01 WO disclosed
US-20050250730-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-11-10 US disclosed
US-20050232871-A1 Use of compounds in a dry powder inhaler HUMPHREY MICHAEL J 2005-10-20 US disclosed
US-20050209185-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-09-22 US disclosed
US-20050124574-A1 Purine derivatives PFIZER INC. 2005-06-09 US disclosed
EP-1395287-A1 AN ADENOSINE A2A RECEPTOR AGONIST AND AN ANTICHOLINERGIC AGENT IN COMBINATION FOR TREATING OBSTRUCTIVE AIRWAYS DISEASES PFIZER INC. (US) 2004-03-10 EP disclosed
US-20030109485-A1 Pharmaceutical combination PFIZER INC. 2003-06-12 US disclosed
US-20030064034-A1 Use of compounds in a dry powder inhaler PFIZER INC. 2003-04-03 US disclosed
US-20030013675-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-01-16 US disclosed
WO-2002096462-A1 AN ADENOSINE A2A RECEPTOR AGONIST AND AN ANTICHOLINERGIC AGENT IN COMBINATION FOR TREATING OBSTRUCTIVE AIRWAYS DISEASES PFIZER INC. (US) 2002-12-05 WO disclosed
WO-2002067909-A1 NEW METHOD OF BRONCHODILATORY THERAPY GLAXO GROUP LIMITED (GB) 2002-09-06 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 (8 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-20050209185-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885ADORA3 2/4885ADORA1 4/4885
US-20040171576-A1 Adenosine a2a receptor agonist and an anticholinergic agent in combination for treating obstructive airways diseases ADORA2A, ADORA3, ADORA1 ADORA2A 1/4885ADORA3 2/4885ADORA1 3/4885
US-20050124574-A1 Purine derivatives ADORA2A, ADORA3, ADORA1 ADORA2A 1/4885ADORA3 2/4885ADORA1 3/4885
US-20030013675-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885ADORA3 2/4885ADORA1 4/4885
US-20030109485-A1 Pharmaceutical combination ADRA2B, ADRB2, ADRA2A ADORA2A 6/4885ADORA3 13/4885ADORA1 12/4885
US-20030064034-A1 Use of compounds in a dry powder inhaler QDPR, HRH4, HRH2 ADORA2A 356/4885ADORA3 67/4885ADORA1 123/4885
US-20050232871-A1 Use of compounds in a dry powder inhaler H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, QDPR, IL5 ADORA2A 775/4885ADORA3 254/4885ADORA1 414/4885
US-20050250730-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885ADORA3 2/4885ADORA1 4/4885

“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.