SCHEMBL559613

SCHEMBL559613

Nc1nc(C#CCC2CCN(C(=O)OCCOCc3ccccc3)CC2)nc2[nH]cnc12

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ GRIN2B Q13224 10/20 0.42
▸ ADORA2A P29274 1/20 0.40
▸ CYP2D6 P10635 4/20 0.39
▸ CYP2C9 P11712 4/20 0.39
▸ CYP3A4 P08684 3/20 0.38
▸ SMN1; SMN2 Q16637 3/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ JAK2 O60674 2/20 0.37
▸ JAK1 P23458 2/20 0.37
▸ TYK2 P29597 2/20 0.37
▸ JAK3 P52333 2/20 0.37
▸ CSF1R P07333 1/20 0.37
▸ NPC1 O15118 2/20 0.37
▸ RAB9A P51151 2/20 0.37
▸ HTT P42858 1/20 0.35

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
SCHEMBL559730 0.84 ADORA2A (0.43) ADORA2ANPC1RAB9A
SCHEMBL560381 0.82 ADORA2A (0.40) GRIN2BADORA2ACYP2D6CYP2C9CYP3A4
SCHEMBL559333 0.82 ADORA2A (0.49) GRIN2BADORA2ACSF1R
SCHEMBL559655 0.81 ADORA2A (0.44) GRIN2BADORA2ACYP2D6CYP2C9CYP3A4
SCHEMBL559355 0.80 ADORA2A (0.41) ADORA2ACYP2C9CYP3A4CYP2C19
SCHEMBL560112 0.80 ADORA2A (0.44) ADORA2ACYP2C9CYP2C19
SCHEMBL559478 0.78 ADORA2A (0.44) GRIN2BADORA2ACYP2C9CYP2C19NPC1
SCHEMBL559641 0.78 ADORA2A (0.42) GRIN2BADORA2ANPC1RAB9A
SCHEMBL14393438 0.77 ADORA2A (0.57) ADORA2A
SCHEMBL10456428 0.77 ADORA2A (0.57) 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 GRIN2B 394/4885ADORA2A 1/4885CYP2D6 701/4885
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADORA2A, ADORA3, ADORA2B GRIN2B 394/4885ADORA2A 1/4885CYP2D6 701/4885
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B GRIN2B 394/4885ADORA2A 1/4885CYP2D6 701/4885

“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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