SCHEMBL1401972

SCHEMBL1401972

CCC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C=C[C@H](n2cnc3c(NC(CC)CC)nc(Cl)nc32)C1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 14/20 0.49
ADORA3 P0DMS8 11/20 0.49
ADORA2A P29274 8/20 0.49
HTR2B P41595 10/20 0.44
HTR2C P28335 9/20 0.44
TMIGD3 P0DMS9 6/20 0.44
TSPO P30536 2/20 0.39
CHRM3 P20309 1/20 0.39
TMEM97 Q5BJF2 1/20 0.39
NT5E P21589 1/20 0.38
HRH2 P25021 1/20 0.37
HTR5A P47898 1/20 0.37
CYP2C9 P11712 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
SCHEMBL242414 0.87 LMNA (0.38) ADORA1ADORA3ADORA2AHTR2BHTR2C
SCHEMBL1401990 0.84 ADORA1 (0.53) ADORA1ADORA3ADORA2AHTR2BHTR2C
SCHEMBL1412358 0.83 ADORA1 (0.52) ADORA1ADORA3ADORA2ANT5E
SCHEMBL242801 0.80 ADORA1 (0.37) ADORA1ADORA3ADORA2AHTR2BHTR2C
SCHEMBL239530 0.80 LMNA (0.39) ADORA1ADORA3ADORA2AHTR2BHTR2C
SCHEMBL241801 0.79 ADORA3 (0.52) ADORA1ADORA3ADORA2ANT5E
SCHEMBL238678 0.76 ADORA2A (0.40) ADORA1ADORA3ADORA2A
SCHEMBL1412131 0.73 ADORA1 (0.41) ADORA1ADORA3ADORA2A
SCHEMBL299502 0.72 JAK1 (0.34)
SCHEMBL4353816 0.72 LMNA (0.37) ADORA1ADORA3HTR2BHTR2CTMIGD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1805181-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A-2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-08-29 EP disclosed
US-8193164-B2 Organic compounds NOVARTIS AG (CH) 2012-06-05 US disclosed
US-8163754-B2 inflammatory or obstructive airways diseases; in combination with an antiinflammatory, bronchodilatory, antihistamine or anti-tussive; N-[4-(6-Amino-2-phenethylamino-purin-9-yl)-2,3-dihydroxy-cyclopentyl]-propionamide NOVARTIS AG (CH) 2012-04-24 US disclosed
EP-2018388-B9 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2011-10-05 EP disclosed
EP-2018388-B1 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2011-03-16 EP disclosed
EP-2292619-A1 Purine derivatives for use as adenonsin A-2A receptor agonists Novartis AG (CH) 2011-03-09 EP disclosed
US-20100190784-A1 Organic Compounds NOVARTIS AG 2010-07-29 US disclosed
US-20090105476-A1 Organic Compounds NOVARTIS AG 2009-04-23 US disclosed
EP-2018388-A2 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS Novartis AG (CH) 2009-01-28 EP disclosed
US-20080200483-A1 Purine Derivatives for Use as Adenosin A-2A Receptor Agonists NOVARTIS AG (CH) 2008-08-21 US disclosed
WO-2007121924-A2 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2007-11-01 WO 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-20080200483-A1 Purine Derivatives for Use as Adenosin A-2A Receptor Agonists ADORA2A, ADORA1, ADORA3 ADORA1 2/4885ADORA3 3/4885ADORA2A 1/4885
US-20100190784-A1 Organic Compounds CYP1B1, POLR2A, CYP1A1 ADORA1 697/4885ADORA3 1044/4885ADORA2A 1137/4885
US-20090105476-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA1 1271/4885ADORA3 795/4885ADORA2A 2741/4885

“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.