SCHEMBL4386441

SCHEMBL4386441

COC(=O)c1ccc(Cn2ccnc2CN(C)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)cc1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 1/20 0.47
OPRD1 P41143 3/20 0.41
OPRK1 P41145 3/20 0.41
CYP3A4 P08684 5/20 0.38
USP2 O75604 2/20 0.38
CYP2D6 P10635 6/20 0.38
CYP1A2 P05177 3/20 0.38
TSHR P16473 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.37
MAPK1 P28482 2/20 0.37
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
ALDH1A1 P00352 1/20 0.36
HIF1A Q16665 1/20 0.36
CYP11B2 P19099 1/20 0.36
MAPT P10636 1/20 0.36
ATM Q13315 1/20 0.36
CHKA P35790 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
SCHEMBL4251274 0.91 CXCR4 (0.49) CXCR4CYP3A4USP2CYP2D6CYP1A2
SCHEMBL4394761 0.91 OPRD1 (0.44) CXCR4OPRD1OPRK1CYP3A4USP2
SCHEMBL4067989 0.89 CXCR4 (0.40) CXCR4CYP3A4USP2CYP2D6CYP1A2
SCHEMBL4386577 0.87 CXCR4 (0.39) CXCR4CYP3A4USP2CYP2D6CYP1A2
SCHEMBL4071725 0.84 CXCR4 (0.41) CXCR4OPRD1CYP3A4USP2CYP2D6
SCHEMBL4565240 0.83 CXCR4 (0.56) CXCR4OPRD1OPRK1CYP3A4USP2
SCHEMBL4075344 0.83 CXCR4 (0.42) CXCR4CYP3A4USP2CYP2D6CYP1A2
SCHEMBL4067508 0.83 CXCR4 (0.41) CXCR4CYP3A4USP2CYP2D6CYP1A2
SCHEMBL4065760 0.83 CXCR4 (0.41) CXCR4CYP3A4USP2CYP2D6CYP1A2
SCHEMBL4532140 0.83 CXCR4 (0.41) CXCR4CYP3A4USP2CYP2D6CYP1A2

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 1/4885OPRD1 1357/4885OPRK1 564/4885

“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.