SCHEMBL4067716

SCHEMBL4067716

O=C(O)COc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1

nearest known ligand 0.38

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 4/20 0.38
TLR9 Q9NR96 4/20 0.32
TLR7 Q9NYK1 3/20 0.32
ITGB3 P05106 1/20 0.31
ITGA2B P08514 1/20 0.31
GHSR Q92847 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
SCHEMBL4066591 0.92 CXCR4 (0.35) CXCR4ITGB3ITGA2B
SCHEMBL4069741 0.92 CXCR4 (0.40) CXCR4TLR9TLR7
SCHEMBL4531719 0.91 CXCR4 (0.39) CXCR4TLR9TLR7
SCHEMBL4075050 0.88 CXCR4 (0.39) CXCR4
SCHEMBL4069861 0.87 CXCR4 (0.38) CXCR4TLR9TLR7
SCHEMBL4074096 0.87 CXCR4 (0.41) CXCR4ITGB3ITGA2BGHSR
SCHEMBL4072336 0.87 CXCR4 (0.51) CXCR4ITGB3ITGA2BGHSR
SCHEMBL4225549 0.87 CXCR4 (0.44) CXCR4
SCHEMBL4069884 0.86 CXCR4 (0.43) CXCR4ITGB3ITGA2BGHSR
SCHEMBL4069031 0.86 CXCR4 (0.38) CXCR4TLR9TLR7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090325992-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2009-12-31 US disclosed
EP-2055705-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF Ono Pharmaceutical CO., LTD. (JP) 2009-05-06 EP 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 (1 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-20090325992-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF CXCR4, CXCL12, CXCR1 CXCR4 1/4885TLR9 119/4885TLR7 175/4885

“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.