SCHEMBL2085102

SCHEMBL2085102

Cc1cccnc1CN(CCCCNC(=O)OC(C)(C)C)C(C)c1nc2ccccc2[nH]1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BCHE P06276 1/20 0.47
CXCR4 P61073 4/20 0.42
BRD4 O60885 4/20 0.40
SLC40A1 Q9NP59 1/20 0.37
STING1 Q86WV6 2/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
PTPN1 P18031 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
AAK1 Q2M2I8 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
SCHEMBL2086066 0.88 CXCR4 (0.44) CXCR4CYP3A4L3MBTL1
SCHEMBL2083822 0.87 BCHE (0.42) BCHEBRD4SLC40A1PTPN1
SCHEMBL2081783 0.83 BCHE (0.48) BCHECXCR4BRD4SLC40A1PTPN1
SCHEMBL2085737 0.81 CXCR4 (0.60) CXCR4CYP3A4L3MBTL1
SCHEMBL2085450 0.80 CXCR4 (0.42) CXCR4BRD4STING1CYP3A4CYP2D6
SCHEMBL12935356 0.80 CXCR4 (0.64) CXCR4CYP2D6
SCHEMBL2085983 0.80 CXCR4 (0.43) CXCR4STING1CYP3A4CYP2D6CYP2C9
SCHEMBL2084285 0.79 CXCR4 (0.49) CXCR4BRD4STING1CYP3A4CYP2D6
SCHEMBL2085707 0.79 CXCR4 (0.64) CXCR4BRD4STING1CYP3A4CYP2D6
SCHEMBL2084432 0.75 BCHE (0.60) BCHEBRD4PTPN1L3MBTL1

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 BCHE 3734/4885CXCR4 1/4885BRD4 2460/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 BCHE 4360/4885CXCR4 1/4885BRD4 1401/4885

“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.