SCHEMBL2084592

SCHEMBL2084592

Cc1cccnc1CN(Cc1ccc(C#N)cc1CO)Cc1ncccc1C

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 2/20 0.37
ADORA1 P30542 2/20 0.37
EGLN1 Q9GZT9 1/20 0.34
KCNH2 Q12809 1/20 0.32
CXCR4 P61073 4/20 0.32
KCNN4 O15554 1/20 0.32
KCNA5 P22460 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
ELANE P08246 1/20 0.31
KDM5A P29375 1/20 0.31
KDM4C Q9H3R0 1/20 0.31
KDM5B Q9UGL1 1/20 0.31
P2RX7 Q99572 1/20 0.31
CHRM2 P08172 1/20 0.31
CHRM4 P08173 1/20 0.31
CHRM5 P08912 1/20 0.31
CHRM1 P11229 1/20 0.31
CHRM3 P20309 1/20 0.31
CLK4 Q9HAZ1 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
SCHEMBL2084581 0.94 CDK1 (0.35) ADORA2AADORA1EGLN1P2RX7ALDH1A1
SCHEMBL2084418 0.86 KDM4E (0.35) ADORA2AADORA1EGLN1KCNH2CXCR4
SCHEMBL2084299 0.84 METAP1 (0.35) ADORA2AADORA1KMT2AALDH1A1L3MBTL1
SCHEMBL2084858 0.80 ADORA2A (0.40) ADORA2AADORA1KMT2AELANEKDM5A
SCHEMBL2082556 0.80 CXCR4 (0.36) CXCR4MEN1KMT2ACHRM2CHRM4
SCHEMBL2082555 0.76 MRGPRX4 (0.39) ADORA2AADORA1KMT2AP2RX7ALDH1A1
SCHEMBL2084046 0.76 CYP11B1 (0.42) ADORA2AADORA1CXCR4MEN1KMT2A
SCHEMBL2082788 0.75 L3MBTL1 (0.39) ADORA2AADORA1KMT2AALDH1A1L3MBTL1
SCHEMBL2082225 0.75 CDK1 (0.35) ADORA2AADORA1CXCR4CHRM2CHRM4
SCHEMBL2085333 0.75 CXCR4 (0.34) ADORA2AADORA1CXCR4CHRM2CHRM4

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 ADORA2A 66/4885ADORA1 70/4885EGLN1 1483/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 ADORA2A 58/4885ADORA1 53/4885EGLN1 1845/4885

“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.