SCHEMBL12129372

SCHEMBL12129372

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

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ACACB O00763 9/20 0.42
ACACA Q13085 9/20 0.42
AVPR1A P37288 3/20 0.37
SCN9A Q15858 1/20 0.35
ESR1 P03372 1/20 0.34
ESR2 Q92731 1/20 0.34
PTPRC P08575 1/20 0.34
PTPN1 P18031 1/20 0.34
AKR1C3 P42330 1/20 0.34
AKR1C2 P52895 1/20 0.34
AVPR2 P30518 2/20 0.34
HSP90AA1 P07900 1/20 0.33
HSP90AB1 P08238 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
SCHEMBL12129337 0.88 ACACB (0.41) ACACBACACAESR1ESR2AKR1C3
SCHEMBL12129417 0.87 ACACB (0.43) ACACBACACA
SCHEMBL12129382 0.87 ROCK2 (0.36) ACACBACACAAVPR1AESR1ESR2
SCHEMBL12129345 0.86 ACACB (0.41) ACACBACACA
SCHEMBL12129371 0.84 ACACB (0.39) ACACBACACAAKR1C3AKR1C2
SCHEMBL12129416 0.84 ACACB (0.41) ACACBACACA
SCHEMBL12129134 0.84 ACACB (0.42) ACACBACACAAVPR1ASCN9AESR1
SCHEMBL12129338 0.84 ACACB (0.51) ACACBACACA
SCHEMBL12129419 0.83 ACACB (0.40) ACACBACACA
SCHEMBL12131680 0.83 ACACB (0.39) ACACBACACAAVPR1ASCN9AESR1

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 11 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-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.