SCHEMBL13042008

SCHEMBL13042008

CCc1cc(Br)ccc1C1=C(O)C2(CCCCC2)OC(C)(C)C1=O

nearest known ligand 0.32

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA4 P22748 1/20 0.32
CA7 P43166 1/20 0.32
CA9 Q16790 1/20 0.32
MAPK1 P28482 1/20 0.32
MALT1 Q9UDY8 1/20 0.32
ESR1 P03372 1/20 0.32
ESR2 Q92731 1/20 0.32
CYP3A4 P08684 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
TSHR P16473 2/20 0.31
GFER P55789 1/20 0.31
POLB P06746 2/20 0.31
SMN1; SMN2 Q16637 2/20 0.30
LMNA P02545 1/20 0.30
HPGD P15428 1/20 0.30
L3MBTL1 Q9Y468 1/20 0.30
KDM4E B2RXH2 1/20 0.30

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
SCHEMBL12101716 0.99 CA1 (0.33) CA1CA2CA4CA7CA9
SCHEMBL10192820 0.84 CA1 (0.37) CA1CA2CA4CA7CA9
SCHEMBL13042172 0.82 HSD17B1 (0.36) POLB
SCHEMBL13042178 0.81 HSD17B1 (0.35) ESR1ESR2
SCHEMBL12101798 0.81 PGR (0.34) ESR1ESR2POLB
SCHEMBL12101853 0.81 ESR1 (0.35) ESR1ESR2
SCHEMBL12101757 0.81 HSD17B1 (0.32) CYP3A4CYP2C19
SCHEMBL12101810 0.81 CA1 (0.35) CA1CA2CA4CA7CA9
SCHEMBL13042195 0.80 PGR (0.35) ESR1ESR2
SCHEMBL12101709 0.80 HDAC1 (0.33)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8895761-B2 4-phenylpyrane-3,5-diones, 4-phenylthiopyrane-3,5-diones and 2-phenylcyclohexane-1,3,5-triones as herbicides SYNGENTA LIMITED (GB) 2014-11-25 US disclosed
US-8895761-B2 4-phenylpyrane-3,5-diones, 4-phenylthiopyrane-3,5-diones and 2-phenylcyclohexane-1,3,5-triones as herbicides SYNGENTA LIMITED (GB) 2014-11-25 US disclosed
US-20100279872-A1 4-PHENYLPYRANE-3,5-DIONES, 4-PHENYLTHIOPYRANE-3,5-DIONES AND 2-PHENYLCYCLOHEXANE-1,3,5-TRIONES AS HERBICIDES SYNGENTA CROP PROTECTION, INC. (US) 2010-11-04 US disclosed
US-20100279872-A1 4-PHENYLPYRANE-3,5-DIONES, 4-PHENYLTHIOPYRANE-3,5-DIONES AND 2-PHENYLCYCLOHEXANE-1,3,5-TRIONES AS HERBICIDES SYNGENTA CROP PROTECTION, INC. (US) 2010-11-04 US disclosed
WO-2009074314-A1 4-PHENYLPYRANE-3,5-DIONES, 4-PHENYLTHIOPYRANE-3,5-DIONES AND 2-PHENYLCYCLOHEXANE-1,3,5-TRIONES AS HERBICIDES SYNGENTA LIMITED (GB) 2009-06-18 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 (1 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-20100279872-A1 4-PHENYLPYRANE-3,5-DIONES, 4-PHENYLTHIOPYRANE-3,5-DIONES AND 2-PHENYLCYCLOHEXANE-1,3,5-TRIONES AS HERBICIDES DDT, HPD, THOP1 CA1 1346/4885CA2 925/4885CA4 404/4885

“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.