SCHEMBL2084746

SCHEMBL2084746

Cc1cnc(CC(CCCN)NCc2ncccc2-c2ccc(S(C)(=O)=O)cc2)c(C)c1

nearest known ligand 0.41

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 14/20 0.41
PTGS1 P23219 5/20 0.41
CXCR4 P61073 3/20 0.35
ATR Q13535 1/20 0.33
JAK2 O60674 1/20 0.33
PTK2 Q05397 1/20 0.33
ALOX5AP P20292 1/20 0.32
FEN1 P39748 1/20 0.32

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
SCHEMBL2083891 0.89 CXCR4 (0.41) CXCR4
SCHEMBL2084154 0.82 ADORA2A (0.37) CXCR4
SCHEMBL2084787 0.82 CXCR4 (0.38) PTGS2PTGS1CXCR4
SCHEMBL2085833 0.81 CXCR4 (0.37) CXCR4
SCHEMBL2084532 0.80 CXCR4 (0.36) CXCR4
Hydrochloric Acid SCHEMBL2084706 0.80 CXCR4 (0.36) CXCR4
SCHEMBL2082894 0.80 CXCR4 (0.42) PTGS2PTGS1CXCR4
SCHEMBL2086373 0.78 CXCR4 (0.39) PTGS2PTGS1CXCR4
SCHEMBL2084704 0.78 CXCR4 (0.41) PTGS2PTGS1CXCR4
SCHEMBL2084913 0.77 CXCR4 (0.38) CXCR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US claimed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US claimed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US claimed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 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 (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-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 PTGS2 1118/4885PTGS1 571/4885CXCR4 1/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 PTGS2 1624/4885PTGS1 942/4885CXCR4 1/4885

“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.