SCHEMBL2083196

SCHEMBL2083196

COc1ccnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncc(C)cc2C)c1OC

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
DYRK1A Q13627 1/20 0.40
KCNH2 Q12809 1/20 0.39
BRD4 O60885 8/20 0.37
CYP3A4 P08684 1/20 0.37
DRD2 P14416 4/20 0.36
STING1 Q86WV6 1/20 0.36
AXL P30530 1/20 0.35
PDPK1 O15530 1/20 0.34
CCNB2 O95067 1/20 0.34
PRKCB P05771 1/20 0.34
CDK1 P06493 1/20 0.34
LYN P07948 1/20 0.34
CCNB1 P14635 1/20 0.34
CCNA2 P20248 1/20 0.34
CDK2 P24941 1/20 0.34
GSK3B P49841 1/20 0.34
RPS6KA3 P51812 1/20 0.34
CCNA1 P78396 1/20 0.34
CCNB3 Q8WWL7 1/20 0.34

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
SCHEMBL2085143 0.83 CYP3A4 (0.42) DYRK1ACYP3A4STING1
SCHEMBL2083791 0.81 CKS1B (0.41) CYP3A4STING1PDPK1CCNB2PRKCB
SCHEMBL2084295 0.80 CYP3A4 (0.40) DYRK1ABRD4CYP3A4STING1
SCHEMBL2084489 0.80 CYP3A4 (0.36) DYRK1ACYP3A4DRD2STING1PDPK1
SCHEMBL2083428 0.75 CYP3A4 (0.43) DYRK1ACYP3A4DRD2
SCHEMBL4032836 0.72 CXCR4 (0.40) DYRK1ABRD4CYP3A4DRD2STING1
SCHEMBL2086074 0.72 MAOA (0.46) DYRK1ABRD4CYP3A4
SCHEMBL2084323 0.71 CXCR4 (0.37) CYP3A4STING1
SCHEMBL2082779 0.70 STK17B (0.46) DYRK1ABRD4CYP3A4
SCHEMBL2084724 0.70 CXCR4 (0.38)

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 DYRK1A 3026/4885KCNH2 3955/4885BRD4 2460/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 DYRK1A 1915/4885KCNH2 3729/4885BRD4 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.