SCHEMBL560381

SCHEMBL560381

Nc1nc(C#CCC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)nc2[nH]cnc12

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 1/20 0.40
▸ TPSAB1 Q15661 2/20 0.38
▸ TPSD1 Q9BZJ3 2/20 0.38
▸ TPSG1 Q9NRR2 2/20 0.38
▸ GRIN2B Q13224 15/20 0.37
▸ CYP2D6 P10635 3/20 0.36
▸ CYP2C9 P11712 3/20 0.36
▸ CYP3A4 P08684 2/20 0.36
▸ F2 P00734 1/20 0.36
▸ PLG P00747 1/20 0.36
▸ PRSS1 P07477 1/20 0.36
▸ PRSS2 P07478 1/20 0.36
▸ PRSS3 P35030 1/20 0.36

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
SCHEMBL560397 0.89 CYP1A2 (0.43) ADORA2ACYP2D6
SCHEMBL12891462 0.84 ADORA2A (0.47) ADORA2ATPSAB1TPSD1TPSG1GRIN2B
SCHEMBL559613 0.82 GRIN2B (0.42) ADORA2AGRIN2BCYP2D6CYP2C9CYP3A4
SCHEMBL559593 0.81 ADORA2A (0.43) ADORA2ATPSAB1TPSD1TPSG1GRIN2B
SCHEMBL559730 0.79 ADORA2A (0.43) ADORA2A
SCHEMBL559641 0.78 ADORA2A (0.42) ADORA2AGRIN2B
SCHEMBL559756 0.78 ADORA2A (0.46) ADORA2AGRIN2B
SCHEMBL559478 0.78 ADORA2A (0.44) ADORA2AGRIN2BCYP2C9
SCHEMBL13612212 0.77 ADORA2A (0.56) ADORA2A
SCHEMBL1244971 0.77 ADORA2A (0.56) ADORA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120309774-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADENOSINE THERAPEUTICS, LLC 2012-12-06 — — US 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
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADENOSINE THERAPEUTICS, LLC 2009-05-07 — — US disclosed
EP-2041136-A2 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS PGXHealth, LLC (US) 2009-04-01 — — EP disclosed
WO-2008011007-A2 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS PGXHEALTH, LLC (US) 2008-01-24 — — 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-20120309774-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885TPSAB1 836/4885TPSD1 970/4885
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885TPSAB1 836/4885TPSD1 970/4885
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885TPSAB1 836/4885TPSD1 970/4885

“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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