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Sugi Predict / Compounds / SCHEMBL9894751

SCHEMBL9894751

SCHEMBL9894751

O=C1CCCC(O)=C1C(=O)c1cnc(-c2ccccc2)n(C2CC[S+]([O-])CC2)c1=O

nearest known ligand 0.35

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ HPGD P15428 2/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ CYP1A2 P05177 1/20 0.33
▸ ALOX15 P16050 1/20 0.33
▸ TSHR P16473 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ NPC1 O15118 1/20 0.30
▸ RAB9A P51151 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
SCHEMBL9895903 1.00 SMN1; SMN2 (0.34) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1
SCHEMBL454465 0.89 ALDH1A1 (0.37) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1
SCHEMBL455741 0.87 ALDH1A1 (0.35) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1
SCHEMBL455769 0.84 PIK3CA (0.38) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1
SCHEMBL463121 0.84 PIK3CA (0.38) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1
SCHEMBL455770 0.84 PIK3CA (0.38) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1
SCHEMBL12487641 0.83 C5AR1 (0.35) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1
SCHEMBL9894349 0.82 ALDH1A1 (0.33) ALDH1A1HPGDHSD17B10CYP1A2ALOX15
SCHEMBL9894551 0.82 ALDH1A1 (0.33) ALDH1A1HPGDHSD17B10CYP1A2ALOX15
SCHEMBL12487816 0.78 F2 (0.35) SMN1; SMN2ALDH1A1HPGDKDM4EMEN1

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 SMN1; SMN2 2374/4885ALDH1A1 1886/4885HPGD 1768/4885
US-20150105549-A1 INTERMEDIATES TO PREPARE HERBICIDAL PYRIMIDONE DERIVATIVES CBR3, CBR1, MSRB3 SMN1; SMN2 2929/4885ALDH1A1 1015/4885HPGD 864/4885
US-20160024020-A1 INTERMEDIATES TO PREPARE HERBICIDAL PYRIMIDONE DERIVATIVES CBR3, CBR1, PNPO SMN1; SMN2 2757/4885ALDH1A1 830/4885HPGD 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.