SCHEMBL5508202

SCHEMBL5508202

C#C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4O)ncnc32)[C@H](O)[C@@H]1O

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 6/20 0.71
ADORA2A P29274 6/20 0.71
ADORA3 P0DMS8 5/20 0.71
ADORA2B P29275 3/20 0.71
CYP2D6 P10635 1/20 0.71
AHCY P23526 1/20 0.60
TSHR P16473 2/20 0.53
PMP22 Q01453 2/20 0.53
GAA P10253 1/20 0.53
HTT P42858 1/20 0.53
SIGMAR1 Q99720 1/20 0.53
SLC29A1 Q99808 1/20 0.53
RXFP1 Q9HBX9 1/20 0.53
MEN1 O00255 1/20 0.53
KMT2A Q03164 1/20 0.53
TP53 P04637 1/20 0.53
NFKB1 P19838 1/20 0.53
HIF1A Q16665 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.52
TDP1 Q9NUW8 1/20 0.52

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
SCHEMBL6262807 1.00 ADORA1 (0.71) ADORA1ADORA2AADORA3ADORA2BCYP2D6
SCHEMBL6260892 1.00 ADORA1 (0.71) ADORA1ADORA2AADORA3ADORA2BCYP2D6
SCHEMBL6262798 1.00 ADORA1 (0.71) ADORA1ADORA2AADORA3ADORA2BCYP2D6
SCHEMBL5992981 0.89 ADORA2A (0.67) ADORA1ADORA2AADORA3ADORA2BAHCY
SCHEMBL5507634 0.89 ADORA2A (0.67) ADORA1ADORA2AADORA3ADORA2BAHCY
SCHEMBL5507638 0.89 ADORA2A (0.67) ADORA1ADORA2AADORA3ADORA2BAHCY
SCHEMBL5504529 0.87 ADORA2A (0.70) ADORA1ADORA2AADORA3ADORA2BTSHR
SCHEMBL6257360 0.87 ADORA1 (0.56) ADORA1ADORA2AADORA3ADORA2BCYP2D6
SCHEMBL6257364 0.87 ADORA1 (0.56) ADORA1ADORA2AADORA3ADORA2BCYP2D6
SCHEMBL6266706 0.87 AHCY (0.65) ADORA1ADORA2AADORA3ADORA2BAHCY

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-20060135467-A1 Partial and full agonists of A1 adenosine receptors ZABLOCKI JEFF 2006-06-22 US claimed
EP-1537133-A2 PARTIAL AND FULL AGONISTS OF A1 ADENOSINE RECEPTORS CV THERAPEUTICS, INC. (US) 2005-06-08 EP claimed
US-20040043960-A1 Partial and full agonists of A1 adenosine receptors CV THERAPEUTICS, INC. 2004-03-04 US claimed
WO-2004016635-A2 PARTIAL AND FULL AGONISTS OF A1 ADENOSINE RECEPTORS CV THERAPEUTICS, INC. (US) 2004-02-26 WO claimed
EP-1537133-B1 PARTIAL AND FULL AGONISTS OF A1 ADENOSINE RECEPTORS CV THERAPEUTICS INC (US) 2007-07-25 EP disclosed
US-7022681-B2 Partial and full agonists of A1 adenosine receptors CV THERAPEUTICS, INC. (US) 2006-04-04 US disclosed
EP-1537133-A2 PARTIAL AND FULL AGONISTS OF A1 ADENOSINE RECEPTORS CV THERAPEUTICS, INC. (US) 2005-06-08 EP disclosed
US-20040043960-A1 Partial and full agonists of A1 adenosine receptors CV THERAPEUTICS, INC. 2004-03-04 US disclosed
WO-2004016635-A2 PARTIAL AND FULL AGONISTS OF A1 ADENOSINE RECEPTORS CV THERAPEUTICS, INC. (US) 2004-02-26 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 (2 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-20060135467-A1 Partial and full agonists of A1 adenosine receptors ADORA1, ADORA2A, ADORA3 ADORA1 1/4885ADORA2A 2/4885ADORA3 3/4885
US-20040043960-A1 Partial and full agonists of A1 adenosine receptors ADORA1, ADORA2A, ADORA3 ADORA1 1/4885ADORA2A 2/4885ADORA3 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.