SCHEMBL2086064

SCHEMBL2086064

CCC(CC)(OC)c1cccnc1CNC(CCCN)Cc1ncc(C)cc1C

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.36
CYP1A2 P05177 2/20 0.30
ABCB11 O95342 1/20 0.30
ESR1 P03372 1/20 0.30
PGR P06401 1/20 0.30
ADRB2 P07550 1/20 0.30
CHRM2 P08172 1/20 0.30
ADRB1 P08588 1/20 0.30
HTR1A P08908 1/20 0.30
ADRA2A P08913 1/20 0.30
ADORA3 P0DMS8 1/20 0.30
NQO2 P16083 1/20 0.30
MAOA P21397 1/20 0.30
PTGS1 P23219 1/20 0.30
SLC6A2 P23975 1/20 0.30
MAOB P27338 1/20 0.30
PDE4A P27815 1/20 0.30
SLC6A4 P31645 1/20 0.30
SHMT2 P34897 1/20 0.30
PTGS2 P35354 1/20 0.30

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
SCHEMBL2086326 0.83 CXCR4 (0.38) CXCR4
Hydrochloric Acid SCHEMBL2084690 0.82 CXCR4 (0.38) CXCR4
SCHEMBL2084496 0.82 CXCR4 (0.38) CXCR4
SCHEMBL2083572 0.81 CXCR4 (0.35) CXCR4
SCHEMBL2084704 0.81 CXCR4 (0.41) CXCR4CYP1A2ABCB11ESR1PGR
SCHEMBL2082894 0.80 CXCR4 (0.42) CXCR4CYP1A2ABCB11ESR1PGR
SCHEMBL2086373 0.79 CXCR4 (0.39) CXCR4CYP1A2ABCB11ESR1PGR
SCHEMBL2083891 0.79 CXCR4 (0.41) CXCR4SLC6A3
SCHEMBL2084337 0.78 CXCR4 (0.39) CXCR4CYP1A2ABCB11ESR1PGR
SCHEMBL2086322 0.78 CXCR4 (0.38) 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 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 CXCR4 1/4885CYP1A2 1999/4885ABCB11 1402/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885CYP1A2 2710/4885ABCB11 1363/4885

“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.