SCHEMBL1861045

SCHEMBL1861045

FC(F)(F)c1ccc2c(NCCBr)ccnc2c1

nearest known ligand 0.70

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNC P24863 1/20 0.55
CDK8 P49336 1/20 0.55
HTR1A P08908 5/20 0.51
ADRA1D P25100 5/20 0.51
ADRA1A P35348 5/20 0.51
ADRA1B P35368 5/20 0.51
CYP1A2 P05177 1/20 0.51
FERMT2 Q96AC1 2/20 0.50
GAK O14976 1/20 0.50
CCR1 P32246 1/20 0.49
PRKD3 O94806 2/20 0.48
MAP4K4 O95819 2/20 0.48
KDR P35968 2/20 0.48
GSK3A P49840 2/20 0.48
GSK3B P49841 2/20 0.48
AURKB Q96GD4 2/20 0.48
PRKD2 Q9BZL6 2/20 0.48
CLK4 Q9HAZ1 2/20 0.48
PLK4 O00444 1/20 0.48
DYRK3 O43781 1/20 0.48

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
SCHEMBL5549300 0.86 FERMT2 (0.68) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL1855953 0.86 CCNC (0.55) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL16013594 0.84 FERMT2 (0.66) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL8541628 0.83 FERMT2 (0.57) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL15483262 0.83 CCNC (0.52) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL14482022 0.82 FERMT2 (0.53) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL7506331 0.82 CCNC (0.82) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL16013593 0.81 CLK4 (0.52) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL23928759 0.80 KDM4E (0.54) CCNCCDK8HTR1AADRA1DADRA1A
SCHEMBL30274560 0.80 KDM4E (0.54) CCNCCDK8HTR1AADRA1DADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7947701-B2 Dual molecules containing peroxy derivative, the synthesis and therapeutic applications thereof SANOFI-AVENTIS (FR) 2011-05-24 US disclosed
US-7947701-B2 Dual molecules containing peroxy derivative, the synthesis and therapeutic applications thereof SANOFI-AVENTIS (FR) 2011-05-24 US disclosed
US-7947701-B2 Dual molecules containing peroxy derivative, the synthesis and therapeutic applications thereof SANOFI-AVENTIS (FR) 2011-05-24 US disclosed
EP-1687312-B1 DUAL MOLECULES CONTAINING PEROXY DERIVATIVE, THE SYNTHESIS AND THERAPEUTIC APPLICATIONS THEREOF CENTRE NAT RECH SCIENT (FR) 2010-07-14 EP disclosed
EP-1687312-B1 DUAL MOLECULES CONTAINING PEROXY DERIVATIVE, THE SYNTHESIS AND THERAPEUTIC APPLICATIONS THEREOF CENTRE NAT RECH SCIENT (FR) 2010-07-14 EP disclosed
CN-101068821-A Hybrid QA molecules where Q is an aminoquinoline and A is an antibiotic residue, their synthesis and use as antibacterial agents PALUMED SA (FR) 2007-11-07 CN disclosed
EP-1771456-A2 HYBRID QA MOLECULES WHEREIN Q IS AN AMINOQUINOLINE AND A IS AN ANTIBIOTIC RESIDUE, THEIR SYNTHESIS AND THEIR USES AS ANTIBACTERIAL AGENT Palumed SA (FR) 2007-04-11 EP disclosed
US-20070060558-A1 Hybrid molecules QA where Q is an aminoquinoline and A is an antibiotic residue, the synthesis and uses thereof as antibacterial agents PALUMED S.A. (FR) 2007-03-15 US disclosed
US-20070021423-A1 Dual molecules containing peroxy derivative, the synthesis and therapeutic applications thereof CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2007-01-25 US disclosed
US-20070021423-A1 Dual molecules containing peroxy derivative, the synthesis and therapeutic applications thereof CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2007-01-25 US disclosed
US-20070021423-A1 Dual molecules containing peroxy derivative, the synthesis and therapeutic applications thereof CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2007-01-25 US disclosed
EP-1687312-A1 DUAL MOLECULES CONTAINING PEROXY DERIVATIVE, THE SYNTHESIS AND THERAPEUTIC APPLICATIONS THEREOF Centre National de la Recherche Scientifique (FR) 2006-08-09 EP disclosed
WO-2006024741-A2 HYBRID QA MOLECULES WHEREIN Q IS AN AMINOQUINOLINE AND A IS AN ANTIBIOTIC RESIDUE, THEIR SYNTHESIS AND THEIR USES AS ANTIBACTERIAL AGENT PALUMED S.A. (FR) 2006-03-09 WO disclosed
WO-2005049619-A1 DUAL MOLECULES CONTAINING PEROXY DERIVATIVE, THE SYNTHESIS AND THERAPEUTIC APPLICATIONS THEREOF CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2005-06-02 WO 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-20070060558-A1 Hybrid molecules QA where Q is an aminoquinoline and A is an antibiotic residue, the synthesis and uses thereof as antibacterial agents QARS1, QPCT, QTRT2 CCNC 827/4885CDK8 3151/4885HTR1A 3002/4885
US-20070021423-A1 Dual molecules containing peroxy derivative, the synthesis and therapeutic applications thereof PRDX2, PRDX1, PRDX5 CCNC 3067/4885CDK8 2724/4885HTR1A 4362/4885

“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.