SCHEMBL2085645

SCHEMBL2085645

COC(=O)CN1CC(CN(Cc2ncccc2C)Cc2ncccc2C)C1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 2/20 0.40
JAK3 P52333 1/20 0.40
ALDH1A1 P00352 1/20 0.37
CXCR4 P61073 2/20 0.36
JAK1 P23458 1/20 0.36
CHRM2 P08172 1/20 0.36
CHRM4 P08173 1/20 0.36
CHRM5 P08912 1/20 0.36
CHRM1 P11229 1/20 0.36
CHRM3 P20309 1/20 0.36
SSTR4 P31391 3/20 0.35
ACKR3 P25106 1/20 0.34
ADORA2A P29274 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
BCHE P06276 1/20 0.34
ACHE P22303 1/20 0.34
SSTR1 P30872 1/20 0.33
DRD4 P21917 1/20 0.33

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
SCHEMBL2084206 0.87 DRD4 (0.36) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2085130 0.80 CXCR4 (0.37) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2083925 0.78 DRD4 (0.41) ALDH1A1CXCR4SSTR4TDP1BCHE
SCHEMBL2083943 0.77 NAMPT (0.43) JAK2JAK3CXCR4JAK1CHRM2
SCHEMBL22578214 0.74 ALDH1A1 (0.40) ALDH1A1CXCR4CHRM2CHRM4CHRM5
SCHEMBL2083068 0.72 CHRNB2 (0.43) ALDH1A1CXCR4CHRM2CHRM4CHRM5
SCHEMBL2081823 0.72 ALDH1A1 (0.42) ALDH1A1CXCR4CHRM2CHRM4CHRM5
SCHEMBL2082950 0.72 CXCR4 (0.45) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2082185 0.71 GPR119 (0.49)
SCHEMBL2082202 0.70 FNTA (0.47) ACKR3BCHE

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 JAK2 669/4885JAK3 1898/4885ALDH1A1 357/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 JAK2 338/4885JAK3 1413/4885ALDH1A1 424/4885

“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.