SCHEMBL2083571

SCHEMBL2083571

Cc1cnc(CNC(CCCN)Cc2ncccc2N2CCCc3ccccc32)c(C)c1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 8/20 0.41
ROCK1 Q13464 1/20 0.34
NUDT1 P36639 1/20 0.33
ALDH1A1 P00352 2/20 0.32
KDM4E B2RXH2 1/20 0.32
NPC1 O15118 1/20 0.32
MAPT P10636 1/20 0.32
HPGD P15428 1/20 0.32
RAB9A P51151 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.31
OPRM1 P35372 2/20 0.31
OPRD1 P41143 2/20 0.31
OPRK1 P41145 2/20 0.31

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
SCHEMBL2085278 0.81 ROCK1 (0.39) CXCR4ROCK1NUDT1ALDH1A1KDM4E
SCHEMBL2082333 0.81 CXCR4 (0.37) CXCR4L3MBTL1
SCHEMBL12935286 0.79 CXCR4 (0.56) CXCR4
SCHEMBL2084297 0.78 CXCR4 (0.35) CXCR4ALDH1A1HPGDL3MBTL1
SCHEMBL2086071 0.77 CXCR4 (0.39) CXCR4
SCHEMBL2083281 0.75 NPC1 (0.39) CXCR4ALDH1A1KDM4ENPC1MAPT
SCHEMBL2083891 0.75 CXCR4 (0.41) CXCR4
SCHEMBL2083866 0.75 CXCR4 (0.37) CXCR4
SCHEMBL2084460 0.75 CXCR4 (0.36) CXCR4
SCHEMBL2082894 0.75 CXCR4 (0.42) CXCR4ALDH1A1KDM4EOPRM1

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 1/4885ROCK1 521/4885NUDT1 1843/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885ROCK1 496/4885NUDT1 1651/4885

“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.