SCHEMBL241328

SCHEMBL241328

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.37

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 12/20 0.37
ADORA2A P29274 11/20 0.37
L3MBTL1 Q9Y468 1/20 0.33
TMIGD3 P0DMS9 2/20 0.32
HRH4 Q9H3N8 1/20 0.32
HRH3 Q9Y5N1 1/20 0.32
ADORA1 P30542 1/20 0.31

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
SCHEMBL4124595 0.93 ADORA3 (0.38) ADORA3ADORA2AL3MBTL1TMIGD3ADORA1
Trifluoroacetic Acid SCHEMBL241327 0.91 ADORA2A (0.43) ADORA3ADORA2AHRH4HRH3
SCHEMBL4119742 0.87 ADORA3 (0.35) ADORA3ADORA2ATMIGD3HRH4HRH3
SCHEMBL241671 0.87 ADORA2A (0.37) ADORA3ADORA2AHRH4HRH3
SCHEMBL4110157 0.86 ADORA3 (0.41) ADORA3ADORA2AADORA1
SCHEMBL244139 0.86 ADORA2A (0.37) ADORA3ADORA2AHRH4HRH3
SCHEMBL244570 0.84 ADORA2A (0.49) ADORA3ADORA2AADORA1
SCHEMBL243066 0.83 ADORA2A (0.46) ADORA3ADORA2ATMIGD3HRH4HRH3
SCHEMBL244160 0.83 ADORA2A (0.39) ADORA3ADORA2A
Trifluoroacetic Acid SCHEMBL4124585 0.83 ADORA2A (0.44) ADORA3ADORA2ATMIGD3ADORA1

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 ADORA3 795/4885ADORA2A 2741/4885L3MBTL1 2749/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA3 795/4885ADORA2A 2741/4885L3MBTL1 2749/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA3 795/4885ADORA2A 2741/4885L3MBTL1 2749/4885

“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.