SCHEMBL12129134

SCHEMBL12129134

COc1cc(Cl)ccc1-c1ccc(C)c(C2=C(O)C(C)(C)OC(C)(C)C2=O)c1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ACACB O00763 8/20 0.42
ACACA Q13085 8/20 0.42
AVPR1A P37288 3/20 0.38
ESR1 P03372 1/20 0.36
ESR2 Q92731 1/20 0.36
AVPR2 P30518 2/20 0.35
SCN9A Q15858 1/20 0.35
GUSB P08236 1/20 0.34
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 1/20 0.33
CSNK2A2 P19784 1/20 0.33
CSNK2B P67870 1/20 0.33
CSNK2A1 P68400 1/20 0.33
PTPRC P08575 1/20 0.33
PTPN1 P18031 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
SCHEMBL15800889 0.88 ACACB (0.41) ACACBACACAESR1ESR2
SCHEMBL12129067 0.88 ACACB (0.41) ACACBACACAESR1ESR2
SCHEMBL12129110 0.88 ESR1 (0.35) ACACBACACAAVPR1AESR1ESR2
SCHEMBL12129064 0.87 ACACB (0.40) ACACBACACAESR1ESR2
SCHEMBL12128984 0.86 PTPRC (0.46) PTPRCPTPN1
SCHEMBL12129084 0.85 ACACB (0.39) ACACBACACAAKR1C3AKR1C2
SCHEMBL12128937 0.84 ACACB (0.50) ACACBACACA
SCHEMBL12129180 0.84 MAOB (0.38) GUSBCSNK2A2CSNK2BCSNK2A1PTPRC
SCHEMBL12129372 0.84 ACACB (0.42) ACACBACACAAVPR1AESR1ESR2
SCHEMBL13219189 0.84 ACACB (0.38) ACACBACACA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9006429-B2 Herbicidal pyrandione, thiopyrandione, and cyclohexanetrione derivatives SYNGENTA CROP PROTECTION, LLC (US) 2015-04-14 US disclosed
US-9006429-B2 Herbicidal pyrandione, thiopyrandione, and cyclohexanetrione derivatives SYNGENTA CROP PROTECTION, LLC (US) 2015-04-14 US disclosed
EP-2102181-B1 4-PHENYL-PYRANE-3,5-DIONES, 4-PHENYL-THIOPYRANE-3,5-DIONES AND CYCLOHEXANETRIONES AS NOVEL HERBICIDES SYNGENTA PARTICIPATIONS AG (CH) 2014-06-18 EP disclosed
US-8680012-B2 4-phenyl-pyrane-3,5-diones,4-phenyl-thiopyrane-3,6-diones and cyclohexanetriones as novel herbicides SYNGENTA CROP PROTECTION LLC (US) 2014-03-25 US disclosed
US-8680012-B2 4-phenyl-pyrane-3,5-diones,4-phenyl-thiopyrane-3,6-diones and cyclohexanetriones as novel herbicides SYNGENTA CROP PROTECTION LLC (US) 2014-03-25 US disclosed
US-20110281883-A1 4-Phenyl-pyrane-3,5-diones, 4-Phenyl-thiopyrane-3,5-diones and Cyclohexanetriones and Their Use as Insecticides, Acaricides and/or Fungicides BAYER CROPSCIENCE AG (DE) 2011-11-17 US disclosed
US-20110281883-A1 4-Phenyl-pyrane-3,5-diones, 4-Phenyl-thiopyrane-3,5-diones and Cyclohexanetriones and Their Use as Insecticides, Acaricides and/or Fungicides BAYER CROPSCIENCE AG (DE) 2011-11-17 US disclosed
US-20100210466-A1 4-PHENYL-PYRANE-3,5-DIONES,4-PHENYL-THIOPYRANE-3,6-DIONES AND CYCLOHEXANETRIONES AS NOVEL HERBICIDES SYNGENTA PARTICIPATIONS AG (CH) 2010-08-19 US disclosed
US-20100210466-A1 4-PHENYL-PYRANE-3,5-DIONES,4-PHENYL-THIOPYRANE-3,6-DIONES AND CYCLOHEXANETRIONES AS NOVEL HERBICIDES SYNGENTA PARTICIPATIONS AG (CH) 2010-08-19 US disclosed
WO-2010081688-A2 4-PHENYL-PYRANE-3,5-DIONES, 4-PHENYL-THIOPYRANE-3,5-DIONES AND CYCLOHEXANETRIONES AND THEIR USE AS INSECTICIDES, ACARICIDES AND/OR FUNGICIDES BAYER CROPSCIENCE AG (DE) 2010-07-22 WO disclosed
WO-2009150095-A1 PESTICIDAL COMPOSITIONS CONTAINING A PYRANDIONE OR A THIOPYRANDIONE OR A CYCLOHEXANETRIONE DERIVATIVE SYNGENTA PARTICIPATIONS AG (CH) 2009-12-17 WO disclosed
WO-2008071405-A1 4-PHENYL-PYRANE-3,5-DIONES, 4-PHENYL-THIOPYRANE-3,5-DIONES AND CYCLOHEXANETRIONES AS NOVEL HERBICIDES SYNGENTA PARTICIPATIONS AG (CH) 2008-06-19 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-20100210466-A1 4-PHENYL-PYRANE-3,5-DIONES,4-PHENYL-THIOPYRANE-3,6-DIONES AND CYCLOHEXANETRIONES AS NOVEL HERBICIDES DDT, HPD, CYP4B1 ACACB 2039/4885ACACA 1997/4885AVPR1A 1434/4885
US-20110281883-A1 4-Phenyl-pyrane-3,5-diones, 4-Phenyl-thiopyrane-3,5-diones and Cyclohexanetriones and Their Use as Insecticides, Acaricides and/or Fungicides DDT, CYP4B1, CYP1B1 ACACB 1352/4885ACACA 729/4885AVPR1A 2525/4885

“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.