SCHEMBL6327873

SCHEMBL6327873

O=C(NCCc1ccccc1)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1

nearest known ligand 0.78

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 12/20 0.78
PGK1 P00558 3/20 0.65
PGK2 P07205 3/20 0.65
ADORA3 P0DMS8 4/20 0.63
ADORA1 P30542 4/20 0.63
ADORA2B P29275 2/20 0.63
NFKB1 P19838 1/20 0.60
THPO P40225 1/20 0.60
TSHR P16473 1/20 0.60

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
SCHEMBL6913464 1.00 ADORA2A (0.78) ADORA2APGK1PGK2ADORA3ADORA1
SCHEMBL6327867 1.00 ADORA2A (0.78) ADORA2APGK1PGK2ADORA3ADORA1
SCHEMBL6913460 1.00 ADORA2A (0.78) ADORA2APGK1PGK2ADORA3ADORA1
SCHEMBL4560532 0.91 ADORA2A (0.80) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4373572 0.91 ADORA2A (0.80) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4373570 0.91 ADORA2A (0.80) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6326890 0.91 ADORA2A (0.74) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6052019 0.91 ADORA2A (0.74) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6347121 0.91 ADORA2A (0.74) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6347124 0.91 ADORA2A (0.74) 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 9 patents. 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-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
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-20050124574-A1 Purine derivatives PFIZER INC. 2005-06-09 US disclosed
US-6900309-B1 Purine derivatives PFIZER INC (US) 2005-05-31 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 1/4885PGK1 3439/4885PGK2 2859/4885
US-20050124574-A1 Purine derivatives ADORA2A, ADORA3, ADORA1 ADORA2A 1/4885PGK1 1319/4885PGK2 1277/4885
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 1/4885PGK1 3376/4885PGK2 2135/4885
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 1/4885PGK1 3439/4885PGK2 2859/4885

“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.