SCHEMBL243106

SCHEMBL243106

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 3/20 0.41
ADORA3 P0DMS8 3/20 0.41
ADORA1 P30542 2/20 0.41
CSNK1E P49674 3/20 0.37
CLK1 P49759 1/20 0.37
CLK2 P49760 1/20 0.37
CDK7 P50613 1/20 0.37
DYRK1A Q13627 1/20 0.37
CLK4 Q9HAZ1 1/20 0.37
CDK1 P06493 2/20 0.36
CDK5 Q00535 1/20 0.36
CSNK1D P48730 1/20 0.35
HRH4 Q9H3N8 1/20 0.34
HRH3 Q9Y5N1 1/20 0.34

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
SCHEMBL1402144 0.92 ADORA3 (0.42) ADORA2AADORA3ADORA1CSNK1ECLK1
SCHEMBL244571 0.87 ADORA2A (0.42) ADORA2AADORA3ADORA1
SCHEMBL1402067 0.87 ADORA2A (0.38) ADORA2AADORA3ADORA1CSNK1ECLK1
SCHEMBL242701 0.86 HRH4 (0.34) ADORA2AADORA3ADORA1CSNK1ECLK1
SCHEMBL241672 0.86 HRH4 (0.38) ADORA2AADORA3ADORA1CSNK1ECDK1
SCHEMBL2089236 0.85 ADORA3 (0.57) ADORA2AADORA3ADORA1
SCHEMBL1402045 0.85 ADORA3 (0.57) ADORA2AADORA3ADORA1
SCHEMBL242668 0.84 ADORA2A (0.40) ADORA2AADORA3ADORA1
SCHEMBL244140 0.84 ADORA2A (0.38) ADORA2AADORA3CSNK1ECLK1CLK2
Trifluoroacetic Acid SCHEMBL243104 0.84 ADORA2A (0.43) ADORA2AADORA3ADORA1CDK1CDK5

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-8318750-B2 Organic compounds NOVARTIS AG (NL) 2012-11-27 US disclosed
US-8258141-B2 Organic compounds NOVARTIS AG (CH) 2012-09-04 US disclosed
EP-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 EP disclosed
US-20120004212-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
US-20120004247-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
US-20100286126-A1 Organic Compounds NOVARTIS AG (CH) 2010-11-11 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 (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-20100286126-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885ADORA1 1271/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885ADORA1 1271/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885ADORA1 1271/4885

“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.