SCHEMBL5050985

SCHEMBL5050985

O=C1c2ccccc2C(=O)N1CCCCN(Cc1nccn1Cc1ccccn1)C1CCCc2cccnc21

nearest known ligand 0.55

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 20/20 0.55
CYP3A4 P08684 1/20 0.46
CYP2D6 P10635 1/20 0.46

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
SCHEMBL4760990 0.88 CXCR4 (0.49) CXCR4
SCHEMBL4760987 0.88 CXCR4 (0.49) CXCR4
SCHEMBL5057481 0.87 CXCR4 (0.55) CXCR4
SCHEMBL5052680 0.87 CXCR4 (0.51) CXCR4CYP2D6
SCHEMBL30096656 0.86 CXCR4 (0.75) CXCR4
SCHEMBL5113200 0.86 CXCR4 (0.75) CXCR4
SCHEMBL5054145 0.84 CXCR4 (0.54) CXCR4
SCHEMBL2083531 0.81 CXCR4 (0.57) CXCR4CYP2D6
SCHEMBL4759939 0.79 CXCR4 (0.55) CXCR4CYP2D6
SCHEMBL2084461 0.79 CXCR4 (0.72) CXCR4CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220409589-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORP (US) 2022-12-29 US disclosed
EP-1465889-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORP (US) 2017-03-22 EP disclosed
US-20150038509-A1 Chemokine Receptor Binding Heterocyclic Compounds With Enhanced Efficacy ANORMED, INC. (CA) 2015-02-05 US disclosed
US-8778967-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy GENZYME CORPORATION (US) 2014-07-15 US disclosed
US-20120301427-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORPORATION 2012-11-29 US disclosed
US-20080167341-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY GENZYME CORPORATION 2008-07-10 US disclosed
US-7354934-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED, INC. (CA) 2008-04-08 US disclosed
US-7354932-B2 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED, INC. (CA) 2008-04-08 US disclosed
US-20060100240-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED CORPORATION (CA) 2006-05-11 US disclosed
US-20040019058-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED CORPORATION (CA) 2004-01-29 US disclosed
US-20030220341-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy ANORMED, INC. (CA) 2003-11-27 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 (7 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-20080167341-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CXCR4 2/4885CYP3A4 1878/4885CYP2D6 3057/4885
US-20030220341-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885CYP3A4 1878/4885CYP2D6 3057/4885
US-20060100240-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885CYP3A4 1878/4885CYP2D6 3057/4885
US-20150038509-A1 Chemokine Receptor Binding Heterocyclic Compounds With Enhanced Efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885CYP3A4 1878/4885CYP2D6 3057/4885
US-20120301427-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CXCR4 2/4885CYP3A4 2160/4885CYP2D6 2945/4885
US-20220409589-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS WITH ENHANCED EFFICACY CCR5, CXCR4, CXCR3 CXCR4 2/4885CYP3A4 1878/4885CYP2D6 3057/4885
US-20040019058-A1 Chemokine receptor binding heterocyclic compounds with enhanced efficacy CCR5, CXCR4, CXCR3 CXCR4 2/4885CYP3A4 1878/4885CYP2D6 3057/4885

“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.