SCHEMBL2082385

SCHEMBL2082385

Cc1cnc(CN(Cc2ncccc2-c2ccccc2)C2CCNCC2)c(C)c1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 4/20 0.42
SLC6A2 P23975 15/20 0.39
SLC6A4 P31645 15/20 0.39
SLC6A3 Q01959 11/20 0.39
CYP2D6 P10635 6/20 0.37
CHRM3 P20309 2/20 0.37
CHRM2 P08172 1/20 0.37
CHRM4 P08173 1/20 0.37
CHRM5 P08912 1/20 0.37
CHRM1 P11229 1/20 0.37
KCNH2 Q12809 1/20 0.36
EP300 Q09472 1/20 0.35

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
SCHEMBL2083092 0.86 CXCR4 (0.42) CXCR4SLC6A2CYP2D6CHRM3CHRM2
SCHEMBL2085169 0.84 USP30 (0.42) CXCR4
SCHEMBL2082182 0.82 SLC6A2 (0.43) CXCR4SLC6A2SLC6A4SLC6A3CYP2D6
SCHEMBL2084715 0.82 CXCR4 (0.40) CXCR4SLC6A2SLC6A4SLC6A3CYP2D6
SCHEMBL4039684 0.82 CXCR4 (0.40) CXCR4SLC6A2SLC6A4SLC6A3CYP2D6
SCHEMBL12935396 0.82 CXCR4 (0.40) CXCR4SLC6A2CYP2D6CHRM3CHRM2
SCHEMBL4030777 0.82 SLC6A2 (0.43) CXCR4SLC6A2SLC6A4SLC6A3CYP2D6
SCHEMBL2085538 0.81 CXCR4 (0.38) CXCR4CYP2D6CHRM3CHRM2CHRM4
SCHEMBL2084277 0.81 CXCR4 (0.39) CXCR4
SCHEMBL2084275 0.81 CXCR4 (0.39) 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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 1/4885SLC6A2 2690/4885SLC6A4 2898/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885SLC6A2 2411/4885SLC6A4 2328/4885

“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.