SCHEMBL4069652

SCHEMBL4069652

O=C(NCc1cccc(CN(Cc2nc(-c3ccccc3)c[nH]2)C2CCCc3cccnc32)c1)c1c(Cl)cncc1Cl

nearest known ligand 0.47

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 18/20 0.47
CYP3A4 P08684 2/20 0.41
CYP2D6 P10635 2/20 0.41
WDR5 P61964 1/20 0.38

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
SCHEMBL4067252 0.94 CXCR4 (0.44) CXCR4CYP3A4CYP2D6
SCHEMBL4072815 0.94 CXCR4 (0.44) CXCR4CYP3A4CYP2D6
SCHEMBL4065634 0.94 CXCR4 (0.47) CXCR4CYP3A4CYP2D6
SCHEMBL4072372 0.93 CXCR4 (0.43) CXCR4CYP3A4CYP2D6WDR5
SCHEMBL4069541 0.92 CXCR4 (0.43) CXCR4CYP3A4CYP2D6WDR5
SCHEMBL27569040 0.92 CXCR4 (0.46) CXCR4CYP3A4CYP2D6
SCHEMBL4068611 0.91 CXCR4 (0.45) CXCR4CYP3A4CYP2D6
SCHEMBL4073164 0.90 CXCR4 (0.47) CXCR4CYP3A4CYP2D6
SCHEMBL4065189 0.90 CXCR4 (0.43) CXCR4CYP3A4CYP2D6
SCHEMBL4070505 0.89 CXCR4 (0.44) CXCR4CYP3A4CYP2D6

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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080090846-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS GENZYME CORPORATION 2008-04-17 US claimed
US-7312234-B2 Chemokine receptor binding heterocyclic compounds ANORMED (CA) 2007-12-25 US claimed
EP-1317443-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2009-01-14 EP disclosed
EP-1317443-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2009-01-14 EP disclosed
US-20080090846-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS GENZYME CORPORATION 2008-04-17 US disclosed
US-20080090846-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS GENZYME CORPORATION 2008-04-17 US disclosed
US-20080090846-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS GENZYME CORPORATION 2008-04-17 US disclosed
US-7312234-B2 Chemokine receptor binding heterocyclic compounds ANORMED (CA) 2007-12-25 US disclosed
US-7312234-B2 Chemokine receptor binding heterocyclic compounds ANORMED (CA) 2007-12-25 US disclosed
US-7312234-B2 Chemokine receptor binding heterocyclic compounds ANORMED (CA) 2007-12-25 US disclosed
US-20050026942-A1 Chemokine receptor binding heterocyclic compounds ANORMED (CA) 2005-02-03 US disclosed
US-6835731-B2 Viricides; antiinflammatory agents; antiallergens; antiarthritic agents ANORMED, INC. (CA) 2004-12-28 US disclosed
EP-1317443-A2 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2003-06-11 EP disclosed
US-20020147192-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2002-10-10 US disclosed
WO-2002022599-A2 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2002-03-21 WO 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 (3 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-20020147192-A1 Chemokine receptor binding heterocyclic compounds CCR2, CXCR3, ACKR3 CXCR4 9/4885CYP3A4 1925/4885CYP2D6 1866/4885
US-20080090846-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS CCR2, CXCR3, ACKR3 CXCR4 9/4885CYP3A4 1925/4885CYP2D6 1866/4885
US-20050026942-A1 Chemokine receptor binding heterocyclic compounds CCR2, CXCR3, ACKR3 CXCR4 9/4885CYP3A4 1925/4885CYP2D6 1866/4885

“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.