SCHEMBL2083958

SCHEMBL2083958

O=Cc1ncccc1-c1cc(F)cc(F)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 1/20 0.41
GRM5 P41594 2/20 0.40
TDP2 O95551 2/20 0.37
NSD2 O96028 2/20 0.37
PAX8 Q06710 2/20 0.37
ABL1 P00519 1/20 0.37
PLCG1 P19174 1/20 0.37
CES1 P23141 1/20 0.37
RIN1 Q13671 1/20 0.37
GAA P10253 1/20 0.37
NFE2L2 Q16236 5/20 0.35
CDC7 O00311 1/20 0.35
ROCK2 O75116 1/20 0.35
MAP4K4 O95819 1/20 0.35
PIM1 P11309 1/20 0.35
PRKACA P17612 1/20 0.35
CDK2 P24941 1/20 0.35
GSK3B P49841 1/20 0.35
HIPK2 Q9H2X6 1/20 0.35
CLK4 Q9HAZ1 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
SCHEMBL24742077 0.84 NFE2L2 (0.42) NFE2L2
SCHEMBL30069637 0.84 NFE2L2 (0.42) NFE2L2
SCHEMBL27951853 0.79 POLB (0.37) ERN1TDP2NSD2PAX8ABL1
SCHEMBL8512088 0.79 S100A4 (0.45) ERN1TDP2NSD2PAX8ABL1
SCHEMBL2083077 0.78 ALDH1A1 (0.42) TDP2NSD2PAX8ABL1PLCG1
SCHEMBL890949 0.77 S100A4 (0.43) ERN1TDP2NSD2PAX8ABL1
SCHEMBL28337457 0.76 ABL1 (0.47) ERN1ABL1NFE2L2CLK4
SCHEMBL2083783 0.74 COMT (0.44) GAA
SCHEMBL28753109 0.74 ABL1 (0.40) ERN1ABL1
SCHEMBL2082335 0.74 CYP2A6 (0.50) ERN1

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 ERN1 3367/4885GRM5 1193/4885TDP2 3838/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 ERN1 3904/4885GRM5 1090/4885TDP2 4137/4885

“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.