SCHEMBL4070169

SCHEMBL4070169

Cc1ncnc(C)c1C(=O)NCc1ccc(CN(CCc2nccs2)C2CCCc3cccnc32)cc1

nearest known ligand 0.42

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 19/20 0.42
CYP2D6 P10635 9/20 0.42
CYP3A4 P08684 8/20 0.42

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
SCHEMBL4063812 0.94 CXCR4 (0.42) CXCR4CYP2D6CYP3A4
SCHEMBL4061792 0.93 CXCR4 (0.43) CXCR4CYP2D6CYP3A4
SCHEMBL4063243 0.93 CXCR4 (0.41) CXCR4CYP2D6CYP3A4
SCHEMBL4067442 0.92 CXCR4 (0.42) CXCR4CYP2D6CYP3A4
SCHEMBL4062347 0.89 CXCR4 (0.42) CXCR4CYP2D6CYP3A4
SCHEMBL4064306 0.87 CXCR4 (0.43) CXCR4CYP2D6CYP3A4
SCHEMBL4061923 0.87 CXCR4 (0.40) CXCR4CYP2D6CYP3A4
SCHEMBL4063078 0.87 CXCR4 (0.43) CXCR4CYP2D6CYP3A4
SCHEMBL4063571 0.86 CXCR4 (0.41) CXCR4CYP2D6CYP3A4
SCHEMBL4070192 0.86 CXCR4 (0.42) CXCR4CYP2D6CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1317443-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2009-01-14 EP claimed
US-20080090846-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS GENZYME CORPORATION 2008-04-17 US claimed
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 9/4885CYP2D6 1866/4885CYP3A4 1925/4885
US-20080090846-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS CCR2, CXCR3, ACKR3 CXCR4 9/4885CYP2D6 1866/4885CYP3A4 1925/4885
US-20050026942-A1 Chemokine receptor binding heterocyclic compounds CCR2, CXCR3, ACKR3 CXCR4 9/4885CYP2D6 1866/4885CYP3A4 1925/4885

“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.