SCHEMBL5162807

SCHEMBL5162807

CCCCCn1c(Br)nc2c(N)nc(SCCCc3ccccc3)nc21

nearest known ligand 0.57

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 9/20 0.57
ADORA1 P30542 9/20 0.57
ADORA2B P29275 7/20 0.57
TMIGD3 P0DMS9 5/20 0.57
TNF P01375 1/20 0.42
NOD2 Q9HC29 1/20 0.42
ALDH1A1 P00352 1/20 0.41
CXCL8 P10145 1/20 0.41
NOD1 Q9Y239 1/20 0.41
ABCB1 P08183 1/20 0.40
KDM1A O60341 1/20 0.40
TLR7 Q9NYK1 1/20 0.39

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
SCHEMBL5160615 0.99 ADORA2A (0.56) ADORA2AADORA1ADORA2BTMIGD3TNF
SCHEMBL5163515 0.96 ADORA2A (0.57) ADORA2AADORA1ADORA2BTMIGD3ALDH1A1
SCHEMBL5158955 0.95 ADORA2A (0.56) ADORA2AADORA1ADORA2BTMIGD3ALDH1A1
SCHEMBL5163823 0.94 ADORA2A (0.65) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5162197 0.91 ADORA2A (0.59) ADORA2AADORA1ADORA2BTMIGD3ALDH1A1
SCHEMBL5163854 0.88 ADORA2A (0.65) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5160385 0.88 ADORA2A (0.50) ADORA2AADORA1ADORA2BTMIGD3ALDH1A1
SCHEMBL5160778 0.88 ADORA2A (0.51) ADORA2AADORA1ADORA2BTMIGD3TNF
SCHEMBL5160783 0.88 ADORA2A (0.51) ADORA2AADORA1ADORA2BTMIGD3TNF
SCHEMBL7206709 0.86 ADORA2A (0.53) ADORA2AADORA1ADORA2BTMIGD3TLR7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7189730-B2 A2A adenosine receptor antagonists CV THERAPEUTICS, INC. (US) 2007-03-13 US disclosed
EP-1456209-B1 A2A ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS INC (US) 2007-02-28 EP disclosed
US-20030149060-A1 A2A adenosine receptor antagonists CV THERAPEUTICS, INC. 2003-08-07 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 (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-20030149060-A1 A2A adenosine receptor antagonists ADORA2A, ADORA2B, ADORA3 ADORA2A 1/4885ADORA1 4/4885ADORA2B 2/4885

“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.