SCHEMBL560397

SCHEMBL560397

Nc1nc(C#CCC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nc2[nH]cnc12

nearest known ligand 0.43

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.43
▸ CYP2D6 P10635 1/20 0.43
▸ ADORA2A P29274 1/20 0.40
▸ MGLL Q99685 3/20 0.39
▸ FAAH O00519 2/20 0.38

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
SCHEMBL560133 0.89 ADORA2A (0.43) ADORA2AFAAH
SCHEMBL560381 0.89 ADORA2A (0.40) CYP2D6ADORA2A
SCHEMBL559478 0.89 ADORA2A (0.44) CYP1A2ADORA2AFAAH
SCHEMBL559756 0.89 ADORA2A (0.46) ADORA2A
SCHEMBL559641 0.89 ADORA2A (0.42) ADORA2A
SCHEMBL559730 0.88 ADORA2A (0.43) ADORA2AMGLL
SCHEMBL559125 0.86 ADORA2A (0.44) ADORA2A
SCHEMBL559630 0.81 ADORA2A (0.44) CYP1A2CYP2D6ADORA2AMGLL
SCHEMBL560112 0.81 ADORA2A (0.44) ADORA2A
SCHEMBL559355 0.81 ADORA2A (0.41) CYP1A2ADORA2AFAAH

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 CYP1A2 497/4885CYP2D6 701/4885ADORA2A 1/4885
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADORA2A, ADORA3, ADORA2B CYP1A2 497/4885CYP2D6 701/4885ADORA2A 1/4885
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B CYP1A2 497/4885CYP2D6 701/4885ADORA2A 1/4885

“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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