SCHEMBL2084526

SCHEMBL2084526

COC(=O)[C@H]1CC[C@@H](N(Cc2ncccc2C)Cc2ncccc2C)CC1

nearest known ligand 0.39

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
BTK Q06187 1/20 0.39
CXCR4 P61073 1/20 0.39
ALDH1A1 P00352 1/20 0.38
NPC1 O15118 1/20 0.37
RAB9A P51151 1/20 0.37
SSTR4 P31391 5/20 0.37
KCNMA1 Q12791 1/20 0.37
ADORA2A P29274 1/20 0.36
SSTR1 P30872 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
KDM4E B2RXH2 2/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
CYP2C19 P33261 1/20 0.35
HPGD P15428 1/20 0.35
HSD17B10 Q99714 1/20 0.35

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
SCHEMBL2085101 1.00 BTK (0.39) BTKCXCR4ALDH1A1NPC1RAB9A
SCHEMBL2084530 1.00 BTK (0.39) BTKCXCR4ALDH1A1NPC1RAB9A
SCHEMBL2084947 0.85 SSTR4 (0.39) CXCR4ALDH1A1NPC1RAB9ASSTR4
SCHEMBL2084011 0.85 SSTR4 (0.39) CXCR4ALDH1A1NPC1RAB9ASSTR4
SCHEMBL12935504 0.85 SSTR4 (0.39) CXCR4ALDH1A1NPC1RAB9ASSTR4
SCHEMBL2082298 0.82 CXCR4 (0.39) BTKCXCR4SSTR4KCNMA1ADORA2A
SCHEMBL2082294 0.82 CXCR4 (0.39) BTKCXCR4SSTR4KCNMA1ADORA2A
SCHEMBL2084919 0.80 TDP1 (0.42) CXCR4SSTR4ADORA2ATDP1KDM4E
SCHEMBL2083925 0.79 DRD4 (0.41) CXCR4ALDH1A1SSTR4TDP1
SCHEMBL2084372 0.79 BTK (0.42) BTKALDH1A1NPC1RAB9ASSTR4

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 BTK 1273/4885CXCR4 1/4885ALDH1A1 357/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 BTK 924/4885CXCR4 1/4885ALDH1A1 424/4885

“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.