SCHEMBL2083629

SCHEMBL2083629

Cc1cccnc1CN(Cc1ncccc1C)C1CCN(C(=N)N[N+](=O)[O-])CC1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.36
CCR5 P51681 2/20 0.35
CXCR4 P61073 1/20 0.35
TDP1 Q9NUW8 1/20 0.34
CCR3 P51677 2/20 0.34
ACKR3 P25106 3/20 0.33
TRPV1 Q8NER1 1/20 0.33
SSTR4 P31391 2/20 0.33
KDM4E B2RXH2 1/20 0.33
KCNH2 Q12809 1/20 0.33
HSD11B1 P28845 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
RXFP1 Q9HBX9 1/20 0.32
GRIN2B Q13224 1/20 0.32
NOS2 P35228 1/20 0.31
ALDH1A1 P00352 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
SCHEMBL2082835 0.85 CXCR4 (0.38) CCR5CXCR4TDP1ACKR3TRPV1
SCHEMBL2084088 0.83 TDP1 (0.39) CCR5CXCR4TDP1ACKR3TRPV1
SCHEMBL2081333 0.81 CXCR4 (0.40) MAPK1CCR5CXCR4TDP1ACKR3
SCHEMBL2082693 0.81 CXCR4 (0.36) CCR5CXCR4TDP1ACKR3TRPV1
SCHEMBL2084702 0.80 CXCR4 (0.41) CCR5CXCR4TDP1ACKR3TRPV1
SCHEMBL5574598 0.80 CXCR4 (0.37) CCR5CXCR4TDP1CCR3ACKR3
SCHEMBL5574600 0.80 CXCR4 (0.37) CCR5CXCR4TDP1CCR3ACKR3
SCHEMBL12935469 0.80 CXCR4 (0.37) CCR5CXCR4TDP1CCR3ACKR3
SCHEMBL2083632 0.80 CXCR4 (0.37) CCR5CXCR4TDP1CCR3ACKR3
SCHEMBL2083744 0.79 BTK (0.43) CCR5CXCR4TDP1ACKR3TRPV1

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
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US claimed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US claimed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US claimed
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
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
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 MAPK1 1365/4885CCR5 5/4885CXCR4 1/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 MAPK1 1259/4885CCR5 4/4885CXCR4 1/4885

“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.