SCHEMBL242933

SCHEMBL242933

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5ccccn5)CC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.35

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 9/20 0.35
EML4 Q9HC35 1/20 0.35
ALK Q9UM73 1/20 0.35
ADORA3 P0DMS8 9/20 0.34
HRH4 Q9H3N8 3/20 0.34
HRH3 Q9Y5N1 3/20 0.34
EHMT2 Q96KQ7 2/20 0.32
ADORA1 P30542 3/20 0.31
CNR1 P21554 1/20 0.31
CNR2 P34972 1/20 0.30

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
SCHEMBL244111 1.00 ADORA2A (0.35) ADORA2AEML4ALKADORA3HRH4
Trifluoroacetic Acid SCHEMBL242934 0.91 ADORA2A (0.41) ADORA2AEML4ALKADORA3HRH4
SCHEMBL242379 0.89 EHMT2 (0.38) ADORA2AEML4ALKADORA3EHMT2
SCHEMBL244448 0.89 EHMT2 (0.38) ADORA2AEML4ALKADORA3EHMT2
SCHEMBL244570 0.85 ADORA2A (0.49) ADORA2AADORA3ADORA1
SCHEMBL241814 0.85 ADORA3 (0.34) ADORA2AEML4ALKADORA3HRH4
SCHEMBL243066 0.85 ADORA2A (0.46) ADORA2AEML4ALKADORA3HRH4
SCHEMBL242189 0.85 ADORA2A (0.42) ADORA2AADORA3ADORA1
SCHEMBL243200 0.85 ADORA2A (0.42) ADORA2AADORA3ADORA1
SCHEMBL242700 0.84 ADORA2A (0.37) ADORA2AEML4ALKADORA3HRH4

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-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-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 (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-20100286126-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885EML4 1288/4885ALK 489/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885EML4 1288/4885ALK 489/4885

“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.