SCHEMBL4394761

SCHEMBL4394761

COC(=O)c1cccc(Cn2ccnc2CN(C)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 2/20 0.44
CXCR4 P61073 1/20 0.40
IDO1 P14902 1/20 0.39
HSP90AA1 P07900 2/20 0.37
HSP90B1 P14625 2/20 0.37
CYP3A4 P08684 8/20 0.37
CYP2D6 P10635 6/20 0.37
USP2 O75604 4/20 0.37
ALDH1A1 P00352 3/20 0.37
TSHR P16473 2/20 0.37
CYP1A2 P05177 1/20 0.36
YTHDC1 Q96MU7 1/20 0.36
OPRK1 P41145 1/20 0.36
HSD17B10 Q99714 1/20 0.35
HSP90AB1 P08238 1/20 0.35
LMNA P02545 1/20 0.35
CYP2C9 P11712 1/20 0.34

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
SCHEMBL4071725 0.92 CXCR4 (0.41) OPRD1CXCR4IDO1CYP3A4CYP2D6
SCHEMBL4386441 0.91 CXCR4 (0.47) OPRD1CXCR4CYP3A4CYP2D6USP2
SCHEMBL4386577 0.86 CXCR4 (0.39) CXCR4HSP90AA1HSP90B1CYP3A4CYP2D6
SCHEMBL4067989 0.84 CXCR4 (0.40) CXCR4HSP90AA1HSP90B1CYP3A4CYP2D6
SCHEMBL4387991 0.84 CXCR4 (0.49) OPRD1CXCR4CYP3A4CYP2D6USP2
SCHEMBL4251274 0.84 CXCR4 (0.49) CXCR4CYP3A4CYP2D6USP2ALDH1A1
SCHEMBL4067003 0.82 OPRM1 (0.43) CXCR4CYP3A4CYP2D6USP2ALDH1A1
SCHEMBL4072289 0.80 CXCR4 (0.40) CXCR4CYP3A4CYP2D6USP2ALDH1A1
SCHEMBL4067508 0.80 CXCR4 (0.41) CXCR4CYP3A4CYP2D6USP2ALDH1A1
SCHEMBL4065760 0.80 CXCR4 (0.41) CXCR4CYP3A4CYP2D6USP2ALDH1A1

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 OPRD1 1357/4885CXCR4 1/4885IDO1 3098/4885

“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.