SCHEMBL2085301

SCHEMBL2085301

CCC(O)(CC)c1cccnc1C

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.40
L3MBTL1 Q9Y468 3/20 0.36
NPC1 O15118 1/20 0.36
HSP90AA1 P07900 1/20 0.36
COMT P21964 1/20 0.36
HTT P42858 3/20 0.34
SLC6A2 P23975 1/20 0.34
SMN1; SMN2 Q16637 3/20 0.33
MKNK1 Q9BUB5 1/20 0.33
MKNK2 Q9HBH9 1/20 0.33
KDM4E B2RXH2 3/20 0.33
MAPT P10636 2/20 0.33
TDP1 Q9NUW8 2/20 0.33
LMNA P02545 2/20 0.33
ALDH1A1 P00352 2/20 0.33
GAA P10253 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
APOBEC3G Q9HC16 1/20 0.33
IDO1 P14902 1/20 0.33
NOS3 P29474 1/20 0.32

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
SCHEMBL19388381 0.78 P2RX7 (0.37) P2RX7L3MBTL1NPC1HSP90AA1COMT
SCHEMBL19040928 0.78 P2RX7 (0.37) P2RX7L3MBTL1NPC1HSP90AA1COMT
SCHEMBL2083721 0.78 P2RX7 (0.39) P2RX7L3MBTL1NPC1HSP90AA1HTT
SCHEMBL3747781 0.78 P2RX7 (0.41) P2RX7SMN1; SMN2MKNK1MKNK2KDM4E
SCHEMBL2085704 0.76 P2RX7 (0.38) P2RX7L3MBTL1NPC1HSP90AA1HTT
SCHEMBL2083969 0.76 P2RX7 (0.35) P2RX7L3MBTL1NPC1HSP90AA1NOS3
SCHEMBL31074261 0.75 P2RX7 (0.39) P2RX7NPC1COMTSMN1; SMN2KDM4E
SCHEMBL22140286 0.73 P2RX7 (0.33) P2RX7COMTKDM4EMAPTTDP1
SCHEMBL799554 0.73 CA2 (0.41) P2RX7L3MBTL1NPC1HSP90AA1HTT
SCHEMBL15193722 0.72 PLCG1 (0.36) P2RX7L3MBTL1NPC1HSP90AA1HTT

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 P2RX7 75/4885L3MBTL1 2244/4885NPC1 1612/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 P2RX7 77/4885L3MBTL1 2510/4885NPC1 1188/4885

“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.