SCHEMBL240149

SCHEMBL240149

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(Oc6ccccc6)cc5)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 16/20 0.39
ADORA3 P0DMS8 6/20 0.38
CA12 O43570 2/20 0.37
CA1 P00915 2/20 0.37
CA2 P00918 2/20 0.37
CA4 P22748 2/20 0.37
CA7 P43166 2/20 0.37
CA9 Q16790 2/20 0.37
EPHX2 P34913 1/20 0.36
ADORA1 P30542 1/20 0.36

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
SCHEMBL242221 0.95 CCNC (0.40) ADORA2AADORA3EPHX2
SCHEMBL242369 0.95 ADORA2A (0.39) ADORA2AADORA3ADORA1
SCHEMBL241156 0.94 ADORA2A (0.40) ADORA2AADORA3ADORA1
SCHEMBL255250 0.93 ADORA2A (0.40) ADORA2AADORA3ADORA1
SCHEMBL240204 0.93 ADORA2A (0.40) ADORA2AADORA3ADORA1
SCHEMBL241297 0.92 ADORA2A (0.40) ADORA2AADORA3ADORA1
SCHEMBL1402121 0.91 ADORA2A (0.39) ADORA2AADORA3ADORA1
SCHEMBL244483 0.90 ADORA2A (0.39) ADORA2AADORA3ADORA1
SCHEMBL1402053 0.90 ADORA2A (0.40) ADORA2AADORA3ADORA1
SCHEMBL243058 0.90 ADORA2A (0.39) 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 7 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
EP-2322525-A1 Purine derivatives for use as adenosin A2A receptor agonists Novartis AG (CH) 2011-05-18 EP 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 795/4885CA12 1400/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885CA12 1400/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885ADORA3 795/4885CA12 1400/4885

“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.