SCHEMBL559355

SCHEMBL559355

Nc1nc(C#CCC2CCN(C(=O)Oc3ccccc3Cl)CC2)nc2[nH]cnc12

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 2/20 0.41
▸ CASP3 P42574 1/20 0.36
▸ FAAH O00519 2/20 0.35
▸ CDK1 P06493 6/20 0.34
▸ CDK4 P11802 6/20 0.34
▸ CCND1 P24385 6/20 0.34
▸ CDK2 P24941 6/20 0.34
▸ ADORA3 P0DMS8 1/20 0.34
▸ ADORA1 P30542 1/20 0.34
▸ SCD O00767 3/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33
▸ DCPS Q96C86 1/20 0.32
▸ MAPK8 P45983 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
SCHEMBL560112 0.90 ADORA2A (0.44) ADORA2ACASP3CDK1CDK4CCND1
SCHEMBL559730 0.88 ADORA2A (0.43) ADORA2A
SCHEMBL560133 0.87 ADORA2A (0.43) ADORA2ACASP3FAAHADORA3ADORA1
SCHEMBL559641 0.85 ADORA2A (0.42) ADORA2AADORA3ADORA1MEN1KMT2A
SCHEMBL10070310 0.84 CASP3 (0.38) CASP3FAAHCDK1CDK4CCND1
SCHEMBL559756 0.83 ADORA2A (0.46) ADORA2AADORA3ADORA1
SCHEMBL559478 0.83 ADORA2A (0.44) ADORA2AFAAHADORA3ADORA1CYP1A2
SCHEMBL559125 0.81 ADORA2A (0.44) ADORA2ACDK1CDK2ADORA3ADORA1
SCHEMBL559740 0.81 ADORA2A (0.46) ADORA2ACASP3FAAHADORA3ADORA1
SCHEMBL560397 0.81 CYP1A2 (0.43) ADORA2AFAAHCYP1A2

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 13 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-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-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-7985754-B2 Selective antagonists of A2A adenosine receptors TROVIS PHARMACEUTICALS, LLC (US) 2011-07-26 — — US disclosed
US-20090280059-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS PGXHEALTH, LLC (US) 2009-11-12 — — 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
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 (4 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 1/4885CASP3 3716/4885FAAH 1053/4885
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885CASP3 3716/4885FAAH 1053/4885
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885CASP3 3716/4885FAAH 1053/4885
US-20090280059-A1 SUBSTITUTED ARYL PIPERIDINYLALKYNYLADENOSINES AS A2AR AGONISTS ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885CASP3 4138/4885FAAH 589/4885

“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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