SCHEMBL2085384

SCHEMBL2085384

CC(C)c1cccnc1CNC(CCCN)Cc1nc2ccccc2[nH]1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 7/20 0.43
KDM4E B2RXH2 1/20 0.42
SLC40A1 Q9NP59 4/20 0.39
CYP2D6 P10635 2/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
PKM P14618 1/20 0.38
ALPL P05186 1/20 0.37
MAPK1 P28482 1/20 0.37
CHRM2 P08172 1/20 0.36
DRD2 P14416 1/20 0.36
OPRM1 P35372 1/20 0.36
KCNH2 Q12809 1/20 0.36
DDAH1 O94760 1/20 0.36
POLB P06746 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
SCHEMBL2080684 0.78 CXCR4 (0.39) CXCR4KDM4ECYP2D6CYP1A2CYP3A4
SCHEMBL12934912 0.74 CXCR4 (0.59) CXCR4SLC40A1CYP2D6CHRM2DRD2
SCHEMBL2085865 0.74 CXCR4 (0.33) CXCR4KDM4ECYP2D6CYP1A2CYP3A4
SCHEMBL2085658 0.74 CXCR4 (0.33) CXCR4KDM4ECYP2D6CYP1A2CYP3A4
SCHEMBL2082894 0.73 CXCR4 (0.42) CXCR4KDM4ECYP2D6CYP1A2CYP3A4
SCHEMBL2084688 0.73 CXCR4 (0.46) CXCR4KDM4ECYP2D6CYP3A4CYP2C9
SCHEMBL2082834 0.73 CXCR4 (0.33) CXCR4KDM4ECYP2D6CYP1A2CYP3A4
SCHEMBL2083640 0.73 CXCR4 (0.52) CXCR4KDM4ESLC40A1PKMALPL
SCHEMBL2084457 0.72 CXCR4 (0.35) CXCR4KDM4ECYP2D6CYP1A2CYP3A4
SCHEMBL2083520 0.72 CXCR4 (0.35) CXCR4KDM4ECYP2D6CYP1A2CYP3A4

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 7 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
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 CXCR4 1/4885KDM4E 3901/4885SLC40A1 2434/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885KDM4E 3210/4885SLC40A1 1604/4885

“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.