Sugi Predict

Sugi Predict / Compounds / SCHEMBL1090925

SCHEMBL1090925

SCHEMBL1090925

FC(F)(F)Oc1ccccc1-c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)o1

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 2/20 0.50
▸ S1PR1 P21453 2/20 0.38
▸ HRH4 Q9H3N8 5/20 0.36
▸ IDH1 O75874 1/20 0.35
▸ CNR2 P34972 1/20 0.34
▸ GBA1 P04062 1/20 0.34
▸ CCNC P24863 1/20 0.34
▸ CDK8 P49336 1/20 0.34
▸ PSEN1 P49768 1/20 0.34
▸ PSEN2 P49810 1/20 0.34
▸ APH1B Q8WW43 1/20 0.34
▸ NCSTN Q92542 1/20 0.34
▸ APH1A Q96BI3 1/20 0.34
▸ PSENEN Q9NZ42 1/20 0.34
▸ ROCK2 O75116 2/20 0.33
▸ CDK4 P11802 1/20 0.33
▸ GSK3B P49841 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL1090512 0.88 CXCR4 (0.52) CXCR4HRH4IDH1CNR2CCNC
SCHEMBL1090187 0.85 CXCR4 (0.57) CXCR4HRH4ALDH1A1L3MBTL1
SCHEMBL1090692 0.80 CXCR4 (0.49) CXCR4HRH4IDH1
SCHEMBL1090987 0.80 CXCR4 (0.49) CXCR4HRH4CCNCCDK8
SCHEMBL1090704 0.80 CXCR4 (0.47) CXCR4HRH4CCNCCDK8
SCHEMBL1090518 0.78 CXCR4 (0.54) CXCR4HRH4ALDH1A1
SCHEMBL1090168 0.77 CXCR4 (0.54) CXCR4HRH4ALDH1A1L3MBTL1
SCHEMBL1090530 0.77 CXCR4 (0.57) CXCR4HRH4CDK4GSK3BALDH1A1
SCHEMBL1091346 0.77 CXCR4 (0.57) CXCR4HRH4
SCHEMBL1090455 0.77 CXCR4 (0.57) CXCR4HRH4CDK4GSK3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120156219-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2012-06-21 — — US disclosed
US-8153625-B2 Nitrogen-containing heterocyclic compounds and medicinal use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2012-04-10 — — US disclosed
US-20100221259-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2010-09-02 — — US disclosed
US-7759336-B2 Nitrogen-containing heterocyclic compounds and medicinal use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2010-07-20 — — US disclosed
US-20070167459-A1 Nitrogen-containing heterocyclic compounds and medicinal use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2007-07-19 — — US disclosed
EP-1571146-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2005-09-07 — — 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 (3 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-20100221259-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS AND MEDICINAL USE THEREOF CXCR4, CXCL12, CXCR3 CXCR4 1/4885S1PR1 262/4885HRH4 130/4885
US-20070167459-A1 Nitrogen-containing heterocyclic compounds and medicinal use thereof CXCR4, CXCL12, CXCR3 CXCR4 1/4885S1PR1 262/4885HRH4 130/4885
US-20120156219-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS AND MEDICINAL USE THEREOF CXCR4, CXCL12, CXCR3 CXCR4 1/4885S1PR1 262/4885HRH4 130/4885

“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.