SCHEMBL2085704

SCHEMBL2085704

[CH2]C([CH2])(O)c1cccnc1C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.38
MKNK1 Q9BUB5 1/20 0.35
MKNK2 Q9HBH9 1/20 0.35
L3MBTL1 Q9Y468 4/20 0.34
NPC1 O15118 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
NOS3 P29474 1/20 0.34
NOS1 P29475 1/20 0.34
NOS2 P35228 1/20 0.34
HSP90AA1 P07900 1/20 0.34
KDM4E B2RXH2 2/20 0.32
HTT P42858 2/20 0.32
PLAU P00749 1/20 0.32
RAB9A P51151 1/20 0.32
SLC6A2 P23975 1/20 0.32
CYP2A6 P11509 1/20 0.32
CHRNB2 P17787 1/20 0.32
CHRNA4 P43681 1/20 0.32
PLCG1 P19174 1/20 0.32
BRD4 O60885 1/20 0.31

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
SCHEMBL2083721 0.81 P2RX7 (0.39) P2RX7MKNK1MKNK2L3MBTL1NPC1
SCHEMBL2085301 0.76 P2RX7 (0.40) P2RX7MKNK1MKNK2L3MBTL1NPC1
SCHEMBL799554 0.76 CA2 (0.41) P2RX7MKNK1MKNK2L3MBTL1NPC1
SCHEMBL15193722 0.75 PLCG1 (0.36) P2RX7MKNK1MKNK2L3MBTL1NPC1
SCHEMBL171254 0.74 EPHX2 (0.43) ALDH1A1TDP1DHODHHDAC6
SCHEMBL29427008 0.74 EPHX2 (0.43) ALDH1A1TDP1DHODHHDAC6
SCHEMBL8977118 0.74 L3MBTL1 (0.37) P2RX7MKNK1MKNK2L3MBTL1NPC1
SCHEMBL18963844 0.72 SLC22A12 (0.37) P2RX7L3MBTL1NPC1NOS3NOS1
Ammonia Solution, Strong SCHEMBL29201291 0.72 EPHX2 (0.42) ALDH1A1TDP1DHODHHDAC6
SCHEMBL31074261 0.71 P2RX7 (0.39) P2RX7NPC1SMN1; SMN2KDM4ERAB9A

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 75/4885MKNK1 2505/4885MKNK2 2558/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 P2RX7 77/4885MKNK1 2514/4885MKNK2 2488/4885

“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.