SCHEMBL2083047

SCHEMBL2083047

Cc1cccnc1CC(N)(CCCN)Cc1ncccc1C

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 8/20 0.42
NOS3 P29474 1/20 0.38
NOS1 P29475 1/20 0.38
NOS2 P35228 1/20 0.38
CHRM2 P08172 1/20 0.37
CHRM4 P08173 1/20 0.37
CHRM5 P08912 1/20 0.37
CHRM1 P11229 1/20 0.37
CHRM3 P20309 1/20 0.37
KIF11 P52732 3/20 0.34
SSTR4 P31391 1/20 0.33
PLAU P00749 1/20 0.33
HRH1 P35367 1/20 0.33
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
KCNH2 Q12809 1/20 0.32
MAPT P10636 1/20 0.31
L3MBTL1 Q9Y468 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
SCHEMBL2083712 0.90 NOS3 (0.40) CXCR4NOS3NOS1NOS2CHRM2
SCHEMBL2084729 0.81 CXCR4 (0.38) CXCR4KIF11HRH1
SCHEMBL20031862 0.80 NOS3 (0.42) CXCR4NOS3NOS1NOS2SSTR4
SCHEMBL2084776 0.79 CXCR4 (0.38) CXCR4NOS3NOS1NOS2SSTR4
SCHEMBL7140521 0.78 NOS3 (0.47) CXCR4NOS3NOS1NOS2SSTR4
SCHEMBL19214826 0.76 NOS3 (0.45) CXCR4NOS3NOS1NOS2SSTR4
SCHEMBL6508578 0.75 CXCR4 (0.50) CXCR4NOS3NOS1NOS2CHRM2
Bromide SCHEMBL10704243 0.73 CXCR4 (0.49) CXCR4NOS3NOS1NOS2CHRM2
Bromide SCHEMBL10703086 0.73 CXCR4 (0.49) CXCR4NOS3NOS1NOS2CHRM2
SCHEMBL11419908 0.73 CXCR4 (0.43) CXCR4NOS3NOS1NOS2CHRM2

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 11 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
EP-1613613-B1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORP (US) 2021-06-02 EP disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
EP-1613613-A4 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2009-03-25 EP 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
EP-1613613-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-01-11 EP disclosed
WO-2004091518-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2004-10-28 WO 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 CXCR4 1/4885NOS3 1323/4885NOS1 1421/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885NOS3 2350/4885NOS1 2606/4885

“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.