Sugi Predict

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SCHEMBL9894574

SCHEMBL9894574

O=C1CCCC(=O)C1C(=O)c1cnc(-c2ccccc2)n(C2CCSCC2)c1=O

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.34
▸ CYP1A2 P05177 3/20 0.34
▸ HPGD P15428 2/20 0.34
▸ ALOX15 P16050 2/20 0.34
▸ TSHR P16473 2/20 0.34
▸ CYP2C19 P33261 2/20 0.34
▸ GAA P10253 1/20 0.34
▸ CYP2C9 P11712 2/20 0.32
▸ MAPK1 P28482 2/20 0.32
▸ HSD17B10 Q99714 2/20 0.32
▸ L3MBTL1 Q9Y468 1/20 0.32
▸ GLA P06280 1/20 0.32
▸ CASP1 P29466 1/20 0.32
▸ CASP7 P55210 1/20 0.32
▸ HIF1A Q16665 1/20 0.32
▸ CYP3A4 P08684 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
SCHEMBL1527832 0.90 GAA (0.39) ALDH1A1ALOX15GAA
SCHEMBL9894349 0.85 ALDH1A1 (0.33) ALDH1A1CYP1A2HPGDALOX15TSHR
SCHEMBL9894551 0.85 ALDH1A1 (0.33) ALDH1A1CYP1A2HPGDALOX15TSHR
SCHEMBL455741 0.81 ALDH1A1 (0.35) ALDH1A1CYP1A2HPGDALOX15TSHR
SCHEMBL27864217 0.77 GRM1 (0.38) ALDH1A1CYP1A2HPGDALOX15TSHR
SCHEMBL9894748 0.76 OPRM1 (0.45) ALOX15GAA
SCHEMBL454465 0.71 ALDH1A1 (0.37) ALDH1A1CYP1A2HPGDALOX15TSHR
SCHEMBL9895903 0.68 SMN1; SMN2 (0.34) ALDH1A1CYP1A2HPGDALOX15TSHR
SCHEMBL455769 0.67 PIK3CA (0.38) ALDH1A1CYP1A2HPGDALOX15TSHR
SCHEMBL463121 0.67 PIK3CA (0.38) ALDH1A1CYP1A2HPGDALOX15TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9630928-B2 Intermediates to prepare herbicidal pyrimidone derivatives E. I. DU PONT DE NEMOURS AND COMPANY (US) 2017-04-25 — — US disclosed
EP-2475654-B1 HERBICIDAL PYRIMIDONE DERIVATIVES DU PONT (US) 2016-12-28 — — EP disclosed
US-20160024020-A1 INTERMEDIATES TO PREPARE HERBICIDAL PYRIMIDONE DERIVATIVES FMC CORPORATION 2016-01-28 — — US disclosed
US-9187432-B2 Intermediates to prepare herbicidal pyrimidone derivatives E I DU PONT DE NEMOURS AND COMPANY (US) 2015-11-17 — — US disclosed
US-20150105549-A1 INTERMEDIATES TO PREPARE HERBICIDAL PYRIMIDONE DERIVATIVES FMC CORPORATION 2015-04-16 — — US disclosed
US-8952024-B2 Herbicidal pyrimidone derivatives E I DU PONT DE NEMOURS AND COMPANY (US) 2015-02-10 — — US disclosed
US-20120149573-A1 HERBICIDAL BUS-NITROGEN-CONTAINING OXO AND SULFONO HETEROCYCLES FMC CORPORATION 2012-06-14 — — US 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 (3 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-20120149573-A1 HERBICIDAL BUS-NITROGEN-CONTAINING OXO AND SULFONO HETEROCYCLES CBR3, CYP1B1, CBR1 ALDH1A1 1886/4885CYP1A2 10/4885HPGD 1768/4885
US-20150105549-A1 INTERMEDIATES TO PREPARE HERBICIDAL PYRIMIDONE DERIVATIVES CBR3, CBR1, MSRB3 ALDH1A1 1015/4885CYP1A2 21/4885HPGD 864/4885
US-20160024020-A1 INTERMEDIATES TO PREPARE HERBICIDAL PYRIMIDONE DERIVATIVES CBR3, CBR1, PNPO ALDH1A1 830/4885CYP1A2 15/4885HPGD 758/4885

“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.