SCHEMBL5504529

SCHEMBL5504529

C#C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 4/20 0.70
ADORA3 P0DMS8 4/20 0.70
TSHR P16473 3/20 0.70
ADORA2B P29275 3/20 0.70
PMP22 Q01453 2/20 0.70
ADORA1 P30542 2/20 0.70
GAA P10253 1/20 0.70
HTT P42858 1/20 0.70
SIGMAR1 Q99720 1/20 0.70
SLC29A1 Q99808 1/20 0.70
RXFP1 Q9HBX9 1/20 0.70
MEN1 O00255 1/20 0.70
KMT2A Q03164 1/20 0.70
TP53 P04637 1/20 0.70
NFKB1 P19838 1/20 0.70
HIF1A Q16665 1/20 0.70
SMN1; SMN2 Q16637 1/20 0.68
TDP1 Q9NUW8 1/20 0.68
CYP2C19 P33261 1/20 0.68
THPO P40225 1/20 0.68

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
SCHEMBL5510434 0.99 ADORA2A (0.70) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL5992981 0.98 ADORA2A (0.67) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL5507634 0.98 ADORA2A (0.67) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL5507638 0.98 ADORA2A (0.67) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL6259026 0.96 AHCY (0.65) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL6266706 0.96 AHCY (0.65) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL6256707 0.93 AHCY (0.62) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL6257699 0.93 AHCY (0.62) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL6257614 0.92 ADORA2A (0.69) ADORA2AADORA3TSHRADORA2BPMP22
SCHEMBL5506309 0.90 ADORA1 (0.64) ADORA2AADORA3TSHRADORA2BPMP22

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 16 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-1370568-B1 CHEMICAL COMPOUNDS GLAXO GROUP LTD (GB) 2005-10-12 EP claimed
EP-1537133-A2 PARTIAL AND FULL AGONISTS OF A1 ADENOSINE RECEPTORS CV THERAPEUTICS, INC. (US) 2005-06-08 EP claimed
US-20040162422-A1 adenosine derivatives having an acetylene group in the 4' position, which are adenosine A1 agonists; treating ischaemic heart disease, peripheral vascular disease or stroke or patient suffering pain, a CNS disorder, sleep apnoea or emesis HALL ADRIAN (GB) 2004-08-19 US 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-20060135467-A1 Partial and full agonists of A1 adenosine receptors ZABLOCKI JEFF 2006-06-22 US disclosed
US-7022681-B2 Partial and full agonists of A1 adenosine receptors CV THERAPEUTICS, INC. (US) 2006-04-04 US disclosed
EP-1370568-B1 CHEMICAL COMPOUNDS GLAXO GROUP LTD (GB) 2005-10-12 EP disclosed
EP-1537133-A2 PARTIAL AND FULL AGONISTS OF A1 ADENOSINE RECEPTORS CV THERAPEUTICS, INC. (US) 2005-06-08 EP disclosed
US-20040162422-A1 adenosine derivatives having an acetylene group in the 4' position, which are adenosine A1 agonists; treating ischaemic heart disease, peripheral vascular disease or stroke or patient suffering pain, a CNS disorder, sleep apnoea or emesis HALL ADRIAN (GB) 2004-08-19 US 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
EP-1370568-A1 CHEMICAL COMPOUNDS GLAXO GROUP LIMITED (GB) 2003-12-17 EP disclosed
WO-2002074780-A1 CHEMICAL COMPOUNDS GLAXO GROUP LIMITED (GB) 2002-09-26 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 (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-20040162422-A1 adenosine derivatives having an acetylene group in the 4' position, which are adenosine A1 agonists; treating ischaemic heart disease, peripheral vascular disease or stroke or patient suffering pain, a CNS disorder, sleep apnoea or emesis ADORA1, ADORA2A, ADORA2B ADORA2A 2/4885ADORA3 4/4885TSHR 2490/4885
US-20060135467-A1 Partial and full agonists of A1 adenosine receptors ADORA1, ADORA2A, ADORA3 ADORA2A 2/4885ADORA3 3/4885TSHR 184/4885
US-20040043960-A1 Partial and full agonists of A1 adenosine receptors ADORA1, ADORA2A, ADORA3 ADORA2A 2/4885ADORA3 3/4885TSHR 169/4885

“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.