SCHEMBL2085172

SCHEMBL2085172

CC(C)(C)OC(=O)NCCCNC1CCCc2cccnc21

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 6/20 0.52
HDAC1 Q13547 2/20 0.50
HDAC6 Q9UBN7 2/20 0.50
FNTA P49354 1/20 0.44
FNTB P49356 1/20 0.44
CYP3A4 P08684 1/20 0.41
ADORA2A P29274 1/20 0.41
KDM4E B2RXH2 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
ACE P12821 1/20 0.40
CYP2D6 P10635 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
METAP2 P50579 1/20 0.40
STK17B O94768 1/20 0.39
STK17A Q9UEE5 1/20 0.39
MIF P14174 1/20 0.39
DRD2 P14416 1/20 0.38

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
SCHEMBL31189926 0.99 CXCR4 (0.53) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL3624643 0.99 CXCR4 (0.53) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL31174256 0.99 CXCR4 (0.53) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL30050175 0.99 CXCR4 (0.53) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL4896375 0.98 CXCR4 (0.53) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL4760091 0.86 CXCR4 (0.47) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL5061643 0.86 CXCR4 (0.47) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL4713902 0.85 CXCR4 (0.46) CXCR4HDAC1HDAC6TDP1
SCHEMBL6047347 0.85 CXCR4 (0.46) CXCR4HDAC1HDAC6TDP1
SCHEMBL2083452 0.84 CXCR4 (0.49) CXCR4HDAC1HDAC6CYP3A4CYP2D6

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.