SCHEMBL2083640

SCHEMBL2083640

CCC(NC(CCCN)Cc1nc2ccccc2[nH]1)c1ccccn1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 1/20 0.52
DDAH1 O94760 1/20 0.40
PIN1 Q13526 1/20 0.39
RAB9A P51151 2/20 0.38
NPC1 O15118 1/20 0.38
LMNA P02545 1/20 0.38
POLB P06746 1/20 0.37
PKM P14618 1/20 0.37
KDM4E B2RXH2 1/20 0.36
EGFR P00533 1/20 0.36
SLC40A1 Q9NP59 1/20 0.36
ALPL P05186 1/20 0.36
MAPK1 P28482 1/20 0.36
MMP1 P03956 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
SCHEMBL2085940 0.79 CXCR4 (0.46) CXCR4DDAH1PIN1RAB9ANPC1
SCHEMBL2082170 0.78 CXCR4 (0.46) CXCR4DDAH1PIN1RAB9ANPC1
SCHEMBL2084688 0.77 CXCR4 (0.46) CXCR4DDAH1PIN1RAB9ANPC1
SCHEMBL2085996 0.75 CXCR4 (0.42) CXCR4DDAH1RAB9ANPC1LMNA
SCHEMBL2085384 0.73 CXCR4 (0.43) CXCR4DDAH1POLBPKMKDM4E
SCHEMBL12935366 0.71 CXCR4 (0.78) CXCR4DDAH1
SCHEMBL2084037 0.68 CXCR4 (1.00) CXCR4
SCHEMBL2509568 0.68 CXCR4 (0.58) CXCR4
SCHEMBL5112757 0.68 CXCR4 (0.58) CXCR4
SCHEMBL2504694 0.68 CXCR4 (0.58) CXCR4

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 10 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
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-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 CXCR4 1/4885DDAH1 3333/4885PIN1 1759/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885DDAH1 4193/4885PIN1 1731/4885

“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.