SCHEMBL560112

SCHEMBL560112

COc1ccccc1OC(=O)N1CCC(CC#Cc2nc(N)c3nc[nH]c3n2)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 2/20 0.44
▸ CDK1 P06493 8/20 0.39
▸ CDK4 P11802 7/20 0.39
▸ CCND1 P24385 7/20 0.39
▸ CDK2 P24941 7/20 0.39
▸ SMO Q99835 1/20 0.37
▸ ADORA3 P0DMS8 1/20 0.36
▸ ADORA1 P30542 1/20 0.36
▸ CASP3 P42574 1/20 0.36
▸ CASP1 P29466 1/20 0.34
▸ CHRM4 P08173 1/20 0.34
▸ POLB P06746 1/20 0.34
▸ MEN1 O00255 1/20 0.33
▸ APOBEC3A P31941 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ APOBEC3G Q9HC16 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ MAPK14 Q16539 1/20 0.33
▸ MBOAT4 Q96T53 1/20 0.33

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
SCHEMBL559355 0.90 ADORA2A (0.41) ADORA2ACDK1CDK4CCND1CDK2
SCHEMBL559756 0.88 ADORA2A (0.46) ADORA2AADORA3ADORA1
SCHEMBL559730 0.88 ADORA2A (0.43) ADORA2A
SCHEMBL559478 0.85 ADORA2A (0.44) ADORA2AADORA3ADORA1CYP2C9CYP2C19
SCHEMBL559641 0.85 ADORA2A (0.42) ADORA2AADORA3ADORA1POLBMEN1
SCHEMBL559125 0.85 ADORA2A (0.44) ADORA2ACDK1CDK2ADORA3ADORA1
SCHEMBL560133 0.84 ADORA2A (0.43) ADORA2AADORA3ADORA1CASP3
SCHEMBL560397 0.81 CYP1A2 (0.43) ADORA2A
SCHEMBL560378 0.80 ADORA2A (0.48) ADORA2ACDK1CDK4CCND1CDK2
SCHEMBL559164 0.80 TRPV1 (0.41) ADORA2AMEN1KMT2A

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 1/4885CDK1 795/4885CDK4 1888/4885
US-20090118309-A1 Selective antagonists of A2A adenosine receptors ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885CDK1 795/4885CDK4 1888/4885
US-20120035192-A1 SELECTIVE ANTAGONISTS OF A2A ADENOSINE RECEPTORS ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885CDK1 795/4885CDK4 1888/4885

“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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