SCHEMBL2084874

SCHEMBL2084874

CC(=O)NCc1ccc(CN(Cc2ncc(Cl)cc2C)C(C)(C)c2ccccn2)c(CO)c1

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 1/20 0.33
AURKA O14965 2/20 0.33
AURKB Q96GD4 2/20 0.33
CXCR3 P49682 1/20 0.33
LMNA P02545 2/20 0.32
HTT P42858 2/20 0.32
NPSR1 Q6W5P4 1/20 0.32
ANO1 Q5XXA6 1/20 0.32
MAPT P10636 3/20 0.32
TDP1 Q9NUW8 1/20 0.32
F2 P00734 1/20 0.32
HPGD P15428 1/20 0.31
MAPK1 P28482 1/20 0.31
TSHR P16473 2/20 0.31
P2RX7 Q99572 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
ALDH1A1 P00352 2/20 0.31
KDM4E B2RXH2 1/20 0.31
THRB P10828 1/20 0.30
PDK1 Q15118 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
SCHEMBL2085695 0.87 CXCR4 (0.31)
SCHEMBL2085768 0.81 CNR1 (0.30)
SCHEMBL23428575 0.80
SCHEMBL2083085 0.78 CXCR4 (0.32) HTTKDM4E
SCHEMBL23428638 0.76 ALDH1A1 (0.39) L3MBTL1AURKAAURKBMAPTSMN1; SMN2
SCHEMBL23428771 0.75 CNR1 (0.30)
SCHEMBL2085312 0.73 CXCR4 (0.48)
SCHEMBL12935665 0.73 CXCR4 (0.48)
SCHEMBL2082788 0.72 L3MBTL1 (0.39) L3MBTL1MAPTALDH1A1KDM4E
SCHEMBL12935710 0.68 CXCR4 (0.48) L3MBTL1TSHRALDH1A1

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 17 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-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US 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-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 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-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 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 L3MBTL1 2244/4885AURKA 4523/4885AURKB 3770/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 L3MBTL1 2510/4885AURKA 3929/4885AURKB 3299/4885

“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.