SCHEMBL559593

SCHEMBL559593

C#CCn1cnc2c(N)nc(C#CCC3CCN(C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3)nc21

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 2/20 0.43
▸ GRIN2B Q13224 7/20 0.37
▸ ADORA3 P0DMS8 1/20 0.37
▸ ADORA1 P30542 1/20 0.37
▸ TPSAB1 Q15661 1/20 0.34
▸ TPSD1 Q9BZJ3 1/20 0.34
▸ TPSG1 Q9NRR2 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL559630 0.90 ADORA2A (0.44) ADORA2AADORA3ADORA1
SCHEMBL12891462 0.88 ADORA2A (0.47) ADORA2AGRIN2BADORA3ADORA1TPSAB1
SCHEMBL559655 0.83 ADORA2A (0.44) ADORA2AGRIN2BADORA3ADORA1CYP2C19
SCHEMBL4057288 0.82 ADORA2A (0.59) ADORA2AADORA3ADORA1
SCHEMBL560381 0.81 ADORA2A (0.40) ADORA2AGRIN2BTPSAB1TPSD1TPSG1
SCHEMBL1244971 0.81 ADORA2A (0.56) ADORA2AADORA3ADORA1
SCHEMBL10456458 0.81 ADORA2A (0.56) ADORA2AADORA3ADORA1
SCHEMBL13612212 0.81 ADORA2A (0.56) ADORA2AADORA3ADORA1
SCHEMBL559329 0.81 ADORA2A (0.47) ADORA2AADORA3ADORA1
SCHEMBL559245 0.80 ADORA2A (0.47) ADORA2AADORA3ADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101516882-B Selective antagonists of A2A adenosine receptors ADENOSINE THERAPEUTICS LLC 2012-08-29 — — CN claimed
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADENOSINE THERAPEUTICS, LLC 2012-02-09 — — US claimed
US-7985754-B2 Selective antagonists of A2A adenosine receptors TROVIS PHARMACEUTICALS, LLC (US) 2011-07-26 — — US claimed
CN-101516882-A Selective antagonists of A2A adenosine receptors ADENOSINE THERAPEUTICS LLC (US) 2009-08-26 — — CN claimed
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADENOSINE THERAPEUTICS, LLC 2009-05-07 — — US claimed
US-20120309774-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADENOSINE THERAPEUTICS, LLC 2012-12-06 — — US disclosed
CN-101516882-B Selective antagonists of A2A adenosine receptors ADENOSINE THERAPEUTICS LLC 2012-08-29 — — CN disclosed
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADENOSINE THERAPEUTICS, LLC 2012-02-09 — — US disclosed
US-7985754-B2 Selective antagonists of A2A adenosine receptors TROVIS PHARMACEUTICALS, LLC (US) 2011-07-26 — — US disclosed
CN-101516882-A Selective antagonists of A2A adenosine receptors ADENOSINE THERAPEUTICS LLC (US) 2009-08-26 — — CN disclosed
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADENOSINE THERAPEUTICS, LLC 2009-05-07 — — 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-20120309774-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885GRIN2B 394/4885ADORA3 2/4885
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885GRIN2B 394/4885ADORA3 2/4885
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885GRIN2B 394/4885ADORA3 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.

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