SCHEMBL242008

SCHEMBL242008

COC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)Nc5cccc(S(N)(=O)=O)c5)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CA12 O43570 7/20 0.46
CA1 P00915 7/20 0.46
CA2 P00918 7/20 0.46
CA4 P22748 7/20 0.46
CA7 P43166 7/20 0.46
CA9 Q16790 7/20 0.46
ADORA2A P29274 13/20 0.44
ADORA3 P0DMS8 5/20 0.44
TRPV1 Q8NER1 1/20 0.42

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
SCHEMBL242007 1.00 CA12 (0.46) CA12CA1CA2CA4CA7
Hydrochloric Acid SCHEMBL243016 0.94 ADORA2A (0.51) CA12CA1CA2CA4CA7
Hydrochloric Acid SCHEMBL292926 0.94 ADORA2A (0.51) CA12CA1CA2CA4CA7
Hydrochloric Acid SCHEMBL243015 0.94 ADORA2A (0.51) CA12CA1CA2CA4CA7
Hydrochloric Acid SCHEMBL292925 0.94 ADORA2A (0.51) CA12CA1CA2CA4CA7
Hydrochloric Acid SCHEMBL240085 0.93 CA12 (0.45) CA12CA1CA2CA4CA7
Hydrochloric Acid SCHEMBL1840530 0.93 CA12 (0.45) CA12CA1CA2CA4CA7
Hydrochloric Acid SCHEMBL240084 0.93 CA12 (0.45) CA12CA1CA2CA4CA7
SCHEMBL244417 0.93 ADORA2A (0.45) CA12CA1CA2CA4CA7
SCHEMBL299728 0.93 ADORA2A (0.45) CA12CA1CA2CA4CA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090181934-A1 Organic Compounds NOVARTIS AG 2009-07-16 US claimed
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
US-20090181934-A1 Organic Compounds NOVARTIS AG 2009-07-16 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 (4 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 CA12 1400/4885CA1 3204/4885CA2 2138/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 CA12 1400/4885CA1 3204/4885CA2 2138/4885
US-20090181934-A1 Organic Compounds LTB4R2, LTA4H, LTB4R CA12 1144/4885CA1 635/4885CA2 469/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 CA12 1400/4885CA1 3204/4885CA2 2138/4885

“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.