SCHEMBL2084803

SCHEMBL2084803

Cc1cccnc1CC(CCCN)NCc1ncccc1-c1cccs1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SYK P43405 1/20 0.35
CXCR4 P61073 3/20 0.34
GLO1 Q04760 1/20 0.33
LTA4H P09960 1/20 0.33
ADRA1D P25100 1/20 0.31
ADRA1A P35348 1/20 0.31
ADRA1B P35368 1/20 0.31
ALDH1A1 P00352 2/20 0.31
RAB9A P51151 2/20 0.31
SMN1; SMN2 Q16637 2/20 0.31
KDM4E B2RXH2 1/20 0.31
MEN1 O00255 1/20 0.31
MAPT P10636 1/20 0.31
KMT2A Q03164 1/20 0.31
GBA1 P04062 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
TSHR P16473 1/20 0.31
CYP2C19 P33261 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
SCHEMBL4214955 0.84 CXCR4 (0.41) CXCR4ALDH1A1KDM4ECYP1A2CYP3A4
SCHEMBL2084154 0.82 ADORA2A (0.37) SYKCXCR4ADORA2AADORA1
SCHEMBL2082171 0.80 ADORA2A (0.41) CXCR4ADORA2AADORA1HSP90AA1HSP90AB1
SCHEMBL2083908 0.77 ADORA2A (0.38) CXCR4ADORA2AADORA1HSP90AA1HSP90AB1
SCHEMBL2085159 0.77 CXCR4 (0.38) SYKCXCR4RAB9AMAPTCYP1A2
SCHEMBL2084532 0.77 CXCR4 (0.36) CXCR4
SCHEMBL2084233 0.77 CXCR4 (0.42) CXCR4ADORA2AADORA1HSP90AA1HSP90AB1
SCHEMBL2082713 0.76 ADORA2A (0.45) CXCR4ALDH1A1KDM4ECYP1A2CYP3A4
SCHEMBL2083555 0.75 CXCR4 (0.39) CXCR4ALDH1A1KDM4ECYP1A2CYP3A4
SCHEMBL2083717 0.74 PDE4D (0.44) ALDH1A1RAB9AMEN1MAPTKMT2A

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 SYK 2452/4885CXCR4 1/4885GLO1 4627/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 SYK 1352/4885CXCR4 1/4885GLO1 4855/4885

“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.