SCHEMBL2086100

SCHEMBL2086100

Cc1cccnc1CN(Cc1ncccc1C)C1CCN(C(=O)NN)CC1

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 3/20 0.42
TDP1 Q9NUW8 1/20 0.40
CCR5 P51681 2/20 0.39
CXCR4 P61073 1/20 0.39
KDM4E B2RXH2 1/20 0.39
KMT2A Q03164 1/20 0.37
ACKR3 P25106 2/20 0.37
KCNH2 Q12809 1/20 0.37
GRIN2B Q13224 1/20 0.37
HSD11B1 P28845 1/20 0.37
P2RX7 Q99572 1/20 0.36
SSTR4 P31391 1/20 0.36
PAK1 Q13153 1/20 0.36
NOS2 P35228 1/20 0.36
CYP2C19 P33261 1/20 0.36
MAPT P10636 1/20 0.36

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
SCHEMBL2084919 0.91 TDP1 (0.42) TRPV1TDP1CCR5CXCR4KDM4E
SCHEMBL2085739 0.90 TRPV1 (0.43) TRPV1TDP1CCR5CXCR4KDM4E
SCHEMBL2084786 0.88 TRPV1 (0.40) TRPV1TDP1CCR5CXCR4KDM4E
SCHEMBL2084025 0.88 TDP1 (0.42) TRPV1TDP1CCR5CXCR4KDM4E
SCHEMBL12935360 0.87 CCR5 (0.41) TRPV1TDP1CCR5CXCR4KDM4E
Hydroxyamine SCHEMBL4518793 0.86 CCR5 (0.43) TRPV1TDP1CCR5CXCR4KDM4E
SCHEMBL4535370 0.86 CCR5 (0.44) TRPV1TDP1CCR5CXCR4KDM4E
SCHEMBL2081000 0.86 TDP1 (0.47) TRPV1TDP1CCR5CXCR4ACKR3
SCHEMBL2085392 0.86 TRPV1 (0.52) TRPV1TDP1KDM4EMAPT
SCHEMBL2085017 0.85 TRPV1 (0.45) TRPV1CCR5KMT2ANOS2MAPT

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 17 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-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US 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-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 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-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 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 TRPV1 1269/4885TDP1 2809/4885CCR5 5/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 TRPV1 625/4885TDP1 3540/4885CCR5 4/4885

“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.