SCHEMBL2084727

SCHEMBL2084727

COC(C)(C)c1cccnc1CN(Cc1ncc(C)cc1C)C1CCNCC1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.40
SLC6A2 P23975 15/20 0.37
SLC6A4 P31645 15/20 0.37
SLC6A3 Q01959 7/20 0.36
CHRM2 P08172 1/20 0.35
CHRM4 P08173 1/20 0.35
CHRM5 P08912 1/20 0.35
CYP2D6 P10635 1/20 0.35
CHRM1 P11229 1/20 0.35
CHRM3 P20309 1/20 0.35
SSTR1 P30872 2/20 0.33
SSTR4 P31391 2/20 0.33
HTR1A P08908 1/20 0.33

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
SCHEMBL2084715 0.86 CXCR4 (0.40) CXCR4SLC6A2SLC6A4SLC6A3CHRM2
SCHEMBL2082075 0.83 CXCR4 (0.38) CXCR4SLC6A2SLC6A4SLC6A3
SCHEMBL2084150 0.83 CXCR4 (0.38) CXCR4SLC6A2SLC6A4SLC6A3CHRM2
SCHEMBL2086368 0.82 CXCR4 (0.36) CXCR4SSTR1SSTR4
SCHEMBL2082182 0.80 SLC6A2 (0.43) CXCR4SLC6A2SLC6A4SLC6A3CHRM2
SCHEMBL4035549 0.80 SLC6A2 (0.42) CXCR4SLC6A2SLC6A4SLC6A3CHRM2
SCHEMBL2082385 0.79 CXCR4 (0.42) CXCR4SLC6A2SLC6A4SLC6A3CHRM2
SCHEMBL4030777 0.78 SLC6A2 (0.43) CXCR4SLC6A2SLC6A4SLC6A3CHRM2
SCHEMBL2084705 0.77 SLC6A2 (0.37) SLC6A2SLC6A4SLC6A3CYP2D6
SCHEMBL4039684 0.76 CXCR4 (0.40) CXCR4SLC6A2SLC6A4SLC6A3CHRM2

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.