SCHEMBL2085776

SCHEMBL2085776

Cc1cnc(NC2CCCc3cccnc32)c(C)c1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 9/20 0.47
HDAC1 Q13547 2/20 0.41
HDAC6 Q9UBN7 2/20 0.41
SCN1A P35498 1/20 0.41
SCN5A Q14524 1/20 0.41
SCN8A Q9UQD0 1/20 0.41
MAPK1 P28482 1/20 0.39
ADORA2A P29274 1/20 0.37
PFKFB3 Q16875 1/20 0.36
MEN1 O00255 1/20 0.35
LMNA P02545 1/20 0.35
KMT2A Q03164 1/20 0.35
GBA1 P04062 1/20 0.35
MAPK14 Q16539 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
SCHEMBL28364767 0.84 HDAC1 (0.43) CXCR4HDAC1HDAC6SCN1ASCN5A
SCHEMBL2082926 0.80 CXCR4 (0.54) CXCR4HDAC1HDAC6MAPK1ADORA2A
SCHEMBL2084411 0.80 CXCR4 (0.54) CXCR4HDAC1HDAC6MAPK1ADORA2A
SCHEMBL2083415 0.80 CXCR4 (0.54) CXCR4HDAC1HDAC6MAPK1ADORA2A
SCHEMBL28364751 0.78 HDAC1 (0.45) CXCR4HDAC1HDAC6SCN1ASCN5A
SCHEMBL5575259 0.77 CXCR4 (0.52) CXCR4HDAC1HDAC6MAPK1
SCHEMBL5574564 0.77 CXCR4 (0.51) CXCR4HDAC1HDAC6
SCHEMBL5575977 0.77 CXCR4 (0.51) CXCR4HDAC1HDAC6
SCHEMBL3081802 0.74 HDAC1 (0.50) CXCR4HDAC1HDAC6SCN1ASCN5A
SCHEMBL4891510 0.74 HDAC1 (0.50) CXCR4HDAC1HDAC6SCN1ASCN5A

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 1/4885HDAC1 1911/4885HDAC6 3403/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885HDAC1 1565/4885HDAC6 2532/4885

“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.