SCHEMBL2085707

SCHEMBL2085707

Cc1ccnc(C(C)N(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2C)c1

nearest known ligand 0.64

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 9/20 0.64
NPSR1 Q6W5P4 5/20 0.39
MAPT P10636 4/20 0.39
KDM4E B2RXH2 3/20 0.39
TDP1 Q9NUW8 3/20 0.39
CYP3A4 P08684 2/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
STING1 Q86WV6 1/20 0.37
ATM Q13315 2/20 0.36
MEN1 O00255 1/20 0.36
POLB P06746 1/20 0.36
KMT2A Q03164 1/20 0.36
BRD4 O60885 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
SCHEMBL2084285 0.88 CXCR4 (0.49) CXCR4NPSR1KDM4ECYP3A4CYP2D6
SCHEMBL2085737 0.88 CXCR4 (0.60) CXCR4KDM4ECYP3A4MEN1KMT2A
SCHEMBL2086066 0.84 CXCR4 (0.44) CXCR4NPSR1MAPTKDM4ETDP1
SCHEMBL2085983 0.83 CXCR4 (0.43) CXCR4NPSR1MAPTKDM4ECYP3A4
SCHEMBL2085450 0.82 CXCR4 (0.42) CXCR4NPSR1KDM4ECYP3A4CYP2D6
SCHEMBL4032836 0.82 CXCR4 (0.40) CXCR4NPSR1MAPTKDM4ECYP3A4
SCHEMBL2085102 0.79 BCHE (0.47) CXCR4CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL2084754 0.78 CXCR4 (1.00) CXCR4
SCHEMBL2083428 0.77 CYP3A4 (0.43) CXCR4KDM4ETDP1CYP3A4MEN1
SCHEMBL2085291 0.75 MEN1 (0.44) NPSR1MAPTKDM4ETDP1CYP3A4

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 1/4885NPSR1 137/4885MAPT 4625/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885NPSR1 121/4885MAPT 4426/4885

“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.