SCHEMBL559641

SCHEMBL559641

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

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 2/20 0.42
▸ LIPE Q05469 3/20 0.35
▸ GRIN2B Q13224 1/20 0.35
▸ BTK Q06187 1/20 0.34
▸ ADORA3 P0DMS8 1/20 0.34
▸ ADORA1 P30542 1/20 0.34
▸ MEN1 O00255 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ NPC1 O15118 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ GPR119 Q8TDV5 1/20 0.33
▸ ALOX15 P16050 1/20 0.33
▸ HRH3 Q9Y5N1 1/20 0.32

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 0.92 ADORA2A (0.43) ADORA2ALIPEADORA3ADORA1NPC1
SCHEMBL559756 0.92 ADORA2A (0.46) ADORA2ALIPEGRIN2BADORA3ADORA1
SCHEMBL559478 0.92 ADORA2A (0.44) ADORA2ALIPEGRIN2BBTKADORA3
SCHEMBL559730 0.91 ADORA2A (0.43) ADORA2ALIPENPC1RAB9A
SCHEMBL559125 0.89 ADORA2A (0.44) ADORA2ALIPEADORA3ADORA1MEN1
SCHEMBL560397 0.89 CYP1A2 (0.43) ADORA2A
SCHEMBL560112 0.85 ADORA2A (0.44) ADORA2AADORA3ADORA1MEN1POLB
SCHEMBL559355 0.85 ADORA2A (0.41) ADORA2AADORA3ADORA1MEN1KMT2A
SCHEMBL559164 0.85 TRPV1 (0.41) ADORA2ALIPEBTKMEN1KMT2A
SCHEMBL559613 0.78 GRIN2B (0.42) ADORA2AGRIN2BNPC1RAB9A

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 1/4885LIPE 3507/4885GRIN2B 394/4885
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885LIPE 3507/4885GRIN2B 394/4885
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885LIPE 3507/4885GRIN2B 394/4885

“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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