SCHEMBL243167

SCHEMBL243167

NCCc1cn(C(OS(=O)(=O)OC2CCCCC2)C(=O)O)cn1

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CPB2 Q96IY4 17/20 0.38
CPB1 P15086 1/20 0.38
CYP2C9 P11712 1/20 0.32
TSHR P16473 1/20 0.32
CYP2C19 P33261 1/20 0.32
MTOR P42345 1/20 0.32
HRH4 Q9H3N8 1/20 0.32
HRH3 Q9Y5N1 1/20 0.32
TDP1 Q9NUW8 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
SCHEMBL242792 0.81 CYP2C9 (0.39) CPB2CPB1CYP2C9TSHRCYP2C19
Sulfuric Acid SCHEMBL243166 0.68 CPB2 (0.41) CPB2CPB1CYP2C9TSHRCYP2C19
SCHEMBL239158 0.66 CPB2 (0.43) CPB2CPB1CYP2C9TSHRCYP2C19
SCHEMBL1402037 0.59 CYP2C9 (0.58) CPB2CYP2C9TSHRCYP2C19MTOR
Hydrochloric Acid SCHEMBL3855530 0.58 TDP1 (0.59) CPB2CYP2C9TSHRCYP2C19MTOR
SCHEMBL1402017 0.57 CYP2C9 (0.55) CPB2CYP2C9TSHRCYP2C19MTOR
SCHEMBL27493546 0.57 CYP2C9 (0.53) CPB2CPB1CYP2C9TSHRCYP2C19
SCHEMBL239541 0.56 CYP2C9 (0.49) CPB2CPB1CYP2C9TSHRCYP2C19
SCHEMBL780302 0.56 CA1 (0.64)
SCHEMBL5294922 0.56 CYP2C9 (0.56) CPB2CPB1CYP2C9TSHRCYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

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-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 CPB2 3120/4885CPB1 3681/4885CYP2C9 7/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 CPB2 3120/4885CPB1 3681/4885CYP2C9 7/4885

“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.