SCHEMBL589528

SCHEMBL589528

CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)c1

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 18/20 0.57
ADORA3 P0DMS8 6/20 0.45
CCNB2 O95067 2/20 0.42
CCNE2 O96020 2/20 0.42
CDK1 P06493 2/20 0.42
CDK4 P11802 2/20 0.42
CCNB1 P14635 2/20 0.42
CCND1 P24385 2/20 0.42
CCNE1 P24864 2/20 0.42
CDK2 P24941 2/20 0.42
CCNB3 Q8WWL7 2/20 0.42
FLT3 P36888 1/20 0.42
ADORA1 P30542 1/20 0.41

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
SCHEMBL589529 0.98 ADORA2A (0.57) ADORA2AADORA3CCNB2CCNE2CDK1
SCHEMBL590622 0.93 ADORA2A (0.56) ADORA2AADORA3CCNB2CCNE2CDK1
Trifluoroacetic Acid SCHEMBL589527 0.92 ADORA2A (0.64) ADORA2AADORA3CCNB2CCNE2CDK1
SCHEMBL590623 0.91 ADORA2A (0.56) ADORA2AADORA3CCNB2CCNE2CDK1
SCHEMBL4669199 0.91 ADORA2A (0.56) ADORA2AADORA3CCNB2CCNE2CDK1
SCHEMBL3153933 0.91 ADORA2A (0.56) ADORA2AADORA3CCNB2CCNE2CDK1
SCHEMBL589071 0.88 ADORA2A (0.57) ADORA2AADORA3CCNB2CCNE2CDK1
SCHEMBL589836 0.88 ADORA2A (0.49) ADORA2AADORA3ADORA1
SCHEMBL589072 0.87 ADORA2A (0.57) ADORA2AADORA3CCNB2CCNE2CDK1
SCHEMBL589511 0.86 ADORA2A (0.48) ADORA2AADORA3ADORA1

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8114877-B2 Antiinflammatory agnets; chronic obstructive pulmonary diseases NOVARTIS AG (CH) 2012-02-14 US disclosed
EP-2012759-B1 PURINE DERIVATIVES AS A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2010-03-10 EP disclosed
US-20090093633-A1 Organic Compounds NOVARTIS AG 2009-04-09 US disclosed
EP-1841768-B1 PURINE DERIVATIVES ACTING AS A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2008-11-12 EP disclosed
US-20080207648-A1 Organic Compounds NOVARTIS AG (CH) 2008-08-28 US 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 (2 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-20090093633-A1 Organic Compounds ADORA2A, ADORA3, ADORA1 ADORA2A 1/4885ADORA3 2/4885CCNB2 2510/4885
US-20080207648-A1 Organic Compounds ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885CCNB2 2110/4885

“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.