SCHEMBL12129136

SCHEMBL12129136

CCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)OC(C)C1=O

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.35
CNR1 P21554 8/20 0.35
CNR2 P34972 8/20 0.35
EDNRB P24530 1/20 0.34
EDNRA P25101 1/20 0.34
SHMT1 P34896 1/20 0.33
SHMT2 P34897 1/20 0.33
MARS1 P56192 1/20 0.33
SRD5A2 P31213 1/20 0.32
NPC1 O15118 1/20 0.32
POLB P06746 1/20 0.32
MAPT P10636 1/20 0.32
TSHR P16473 1/20 0.32
RAB9A P51151 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
HSD17B10 Q99714 1/20 0.32
PDK1 Q15118 1/20 0.32
PDK2 Q15119 1/20 0.32
PDK3 Q15120 1/20 0.32
PDK4 Q16654 1/20 0.32

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
SCHEMBL12129018 0.90 ACACB (0.36) EDNRBEDNRASHMT1SHMT2
SCHEMBL13273413 0.82 ESR1 (0.31)
SCHEMBL10121172 0.82 PTGS2 (0.37) PTGS2CNR1CNR2EDNRBEDNRA
SCHEMBL12129251 0.80 PTGS2 (0.35) PTGS2CNR1CNR2EDNRBEDNRA
SCHEMBL10121055 0.78 PBRM1 (0.32)
SCHEMBL12129442 0.76 PTGS2 (0.35) PTGS2CNR1CNR2EDNRBEDNRA
SCHEMBL12129360 0.76 PTGS2 (0.35) PTGS2EDNRBEDNRAMARS1SRD5A2
SCHEMBL12129262 0.76 ACACB (0.36) PTGS2CNR1CNR2
SCHEMBL12129441 0.75 PTGS2 (0.35) PTGS2CNR1CNR2EDNRBEDNRA
SCHEMBL11940737 0.75 PTGS2 (0.35) PTGS2CNR1CNR2EDNRBEDNRA

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 10 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
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-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 PTGS2 784/4885CNR1 794/4885CNR2 599/4885
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 PTGS2 1336/4885CNR1 469/4885CNR2 805/4885

“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.