SCHEMBL6328795

SCHEMBL6328795

O=S(=O)(NCc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1)c1ccccc1

nearest known ligand 0.71

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PGK1 P00558 3/20 0.71
PGK2 P07205 3/20 0.71
ADORA3 P0DMS8 8/20 0.65
ADORA1 P30542 5/20 0.65
ADORA2A P29274 4/20 0.65
NFKB1 P19838 1/20 0.65
THPO P40225 1/20 0.65
TSHR P16473 1/20 0.65
TP53 P04637 1/20 0.56
SLC29A1 Q99808 1/20 0.56
TDP1 Q9NUW8 1/20 0.56
NT5E P21589 1/20 0.55
LMNA P02545 1/20 0.55
MAPT P10636 1/20 0.55
NPSR1 Q6W5P4 1/20 0.55

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
SCHEMBL6328801 1.00 PGK1 (0.71) PGK1PGK2ADORA3ADORA1ADORA2A
SCHEMBL5694965 0.91 ADORA2A (0.58) PGK1PGK2ADORA3ADORA1ADORA2A
SCHEMBL5694961 0.91 ADORA2A (0.58) PGK1PGK2ADORA3ADORA1ADORA2A
SCHEMBL7049149 0.86 PGK1 (0.79) PGK1PGK2ADORA3ADORA1ADORA2A
SCHEMBL6332418 0.85 ADORA2A (0.65) ADORA3ADORA1ADORA2A
SCHEMBL6332422 0.85 ADORA2A (0.65) ADORA3ADORA1ADORA2A
SCHEMBL6328799 0.83 ADORA3 (0.57) ADORA3ADORA1ADORA2ANT5E
SCHEMBL31201331 0.82 ADORA1 (0.88) PGK1PGK2ADORA3ADORA1ADORA2A
SCHEMBL19370234 0.80 ADORA3 (0.70) PGK1PGK2ADORA3ADORA1ADORA2A
SCHEMBL5695127 0.80 ADORA2A (0.72) ADORA3ADORA1ADORA2ANT5E

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 10 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
EP-1220863-B1 PURINE DERIVATIVES PFIZER LTD (GB) 2003-04-23 EP 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-6350735-B1 Purine derivatives PFIZER INC 2002-02-26 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
EP-1220863-B1 PURINE DERIVATIVES PFIZER LTD (GB) 2003-04-23 EP 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
US-6350735-B1 Purine derivatives PFIZER INC 2002-02-26 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 (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-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 PGK1 3439/4885PGK2 2859/4885ADORA3 2/4885
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 PGK1 3376/4885PGK2 2135/4885ADORA3 2/4885
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 PGK1 3439/4885PGK2 2859/4885ADORA3 2/4885

“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.