SCHEMBL5396347

SCHEMBL5396347

CC(C)Cn1c(Cc2cccnc2)nc2c(N)nc(N)nc21

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TLR7 Q9NYK1 6/20 0.40
ADORA2A P29274 5/20 0.37
DHFR P00374 1/20 0.36
ADORA1 P30542 4/20 0.36
ADORA3 P0DMS8 2/20 0.36
ADORA2B P29275 2/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
MGMT P16455 1/20 0.35
PDE9A O76083 1/20 0.35
ALDH1A1 P00352 1/20 0.34
TBXAS1 P24557 1/20 0.34
MPO P05164 1/20 0.34

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
SCHEMBL3441222 0.87 ALDH1A1 (0.46) TLR7ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3441040 0.78 TLR7 (0.39) TLR7ADORA2ADHFRADORA1ADORA2B
SCHEMBL3441092 0.73 TLR7 (0.43) TLR7ADORA2ADHFRADORA1ADORA3
SCHEMBL5410118 0.71 TLR7 (0.45) TLR7ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3441043 0.71 HSP90AA1 (0.50) TLR7ADORA2AADORA1ADORA2BALDH1A1
SCHEMBL3441218 0.70 HSP90AA1 (0.49) TLR7ADORA2AADORA1ADORA2BALDH1A1
SCHEMBL5438145 0.70 TLR7 (0.44) TLR7ADORA2A
SCHEMBL5398282 0.69 ADORA2A (0.43) TLR7ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3441007 0.69 FBP1 (0.50) TLR7ADORA2ADHFRADORA1ADORA2B
SCHEMBL3441461 0.68 CYP2D6 (0.43) TLR7ADORA2ADHFRADORA1ADORA2B

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-7238700-B2 A2B adenosine receptor antagonists CV THERAPEUTICS, INC. (US) 2007-07-03 US disclosed
EP-1401837-B1 PURINE DERIVATIVES AS A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS INC (US) 2005-10-19 EP disclosed
US-20040209899-A1 A2B adenosine receptor antagonists PALLE VENKATA (IN) 2004-10-21 US disclosed
EP-1401837-A1 PURINE DERIVATIVES AS A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2004-03-31 EP disclosed
WO-2003006465-A1 PARTIAL AND FULL AGONIST OF A ADENOSINE RECEPTORS CV THERAPEUTICS, INC. (US) 2003-01-23 WO disclosed
WO-2003002566-A1 PURINE DERIVATIVES AS A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2003-01-09 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 (1 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-20040209899-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 TLR7 854/4885ADORA2A 2/4885DHFR 3072/4885

“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.