SCHEMBL4371968

SCHEMBL4371968

CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(C(C)C)C4CCCCC4)nc32)[C@@H](O)[C@@H]1O

nearest known ligand 0.99

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 20/20 0.99
ADORA3 P0DMS8 1/20 0.62
ADORA2B P29275 1/20 0.62
ADORA1 P30542 1/20 0.62

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
SCHEMBL5934040 1.00 ADORA2A (0.99) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7104182 1.00 ADORA2A (0.99) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5934035 0.99 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7071807 0.99 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5934034 0.99 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6307243 0.90 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6332697 0.90 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6332700 0.90 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL13863062 0.88 ADORA2A (0.82) ADORA2AADORA3ADORA2BADORA1
SCHEMBL4372964 0.87 ADORA2A (0.78) ADORA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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
EP-1292604-B1 2-AMINOCARBONYL-9H-PURINE DERIVATIVES PFIZER LTD (GB) 2009-05-13 EP disclosed
US-20060122145-A1 2-Aminocarbonyl-9H-purine derivatives PFIZER INC 2006-06-08 US 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-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-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

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-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 2/4885ADORA2B 3/4885
US-20060122145-A1 2-Aminocarbonyl-9H-purine derivatives PNP, NUDT1, SLC29A2 ADORA2A 9/4885ADORA3 23/4885ADORA2B 12/4885
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 2/4885ADORA2B 3/4885
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 2/4885ADORA2B 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.