SCHEMBL2085013

SCHEMBL2085013

Cc1cnc(CC(CCCN)NCc2cc(C(F)(F)F)ccn2)c(C)c1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 2/20 0.37
TRPV3 Q8NET8 4/20 0.33
MAOA P21397 1/20 0.33
MAOB P27338 1/20 0.33
GLS O94925 6/20 0.33
TLR7 Q9NYK1 1/20 0.32
GRIN1 Q05586 1/20 0.32
GRIN2B Q13224 1/20 0.32
MBOAT4 Q96T53 1/20 0.32
AGBL2 Q5U5Z8 1/20 0.31
NOS3 P29474 1/20 0.30
NOS2 P35228 1/20 0.30
ADRB2 P07550 1/20 0.30
GSK3B P49841 1/20 0.30

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
SCHEMBL4212477 0.88 CXCR4 (0.40) CXCR4MAOAMAOB
SCHEMBL2085719 0.83 CXCR4 (0.48) CXCR4
SCHEMBL2082828 0.81 CXCR4 (0.39) CXCR4
SCHEMBL2084349 0.81 CXCR4 (0.36) CXCR4
SCHEMBL2084913 0.79 CXCR4 (0.38) CXCR4
SCHEMBL2085140 0.78 AGBL2 (0.36) CXCR4TRPV3MAOAMAOBAGBL2
SCHEMBL2080867 0.78 CXCR4 (0.39) CXCR4MAOAMAOBNOS2
SCHEMBL2085956 0.77 CXCR4 (0.38) CXCR4MAOAMAOB
SCHEMBL2080968 0.75 CXCR4 (0.39) CXCR4
SCHEMBL2086071 0.74 CXCR4 (0.39) CXCR4NOS3NOS2

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
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
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 CXCR4 1/4885TRPV3 1499/4885MAOA 4294/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885TRPV3 1037/4885MAOA 4367/4885

“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.