SCHEMBL3678010

SCHEMBL3678010

[C]1=NOC(c2ccccc2)(C2CC2)C1

nearest known ligand 0.35

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
GRIN1 Q05586 2/20 0.35
GRIN2A Q12879 2/20 0.35
LDHA P00338 1/20 0.33
CHRM2 P08172 9/20 0.33
CHRM4 P08173 9/20 0.33
CHRM5 P08912 9/20 0.33
CHRM1 P11229 9/20 0.33
CHRM3 P20309 9/20 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
SCHEMBL3688899 0.72 MEN1 (0.33) GRIN1GRIN2A
SCHEMBL16409282 0.71 CHRM2 (0.47) GRIN1GRIN2ALDHACHRM2CHRM4
SCHEMBL3688987 0.69 HSD11B1 (0.35)
SCHEMBL3686328 0.66 TSHR (0.37)
SCHEMBL1726760 0.66 MAOA (0.31)
SCHEMBL3691766 0.66 CYP2D6 (0.32)
SCHEMBL3679563 0.66 LDHA (0.34) LDHA
SCHEMBL19308438 0.64 CHRM2 (0.55) GRIN1GRIN2ACHRM2CHRM4CHRM5
SCHEMBL1690206 0.64 CHRM2 (0.55) GRIN1GRIN2ACHRM2CHRM4CHRM5
SCHEMBL16409291 0.64 CHRM2 (0.51) GRIN1GRIN2ACHRM2CHRM4CHRM5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3239137-B1 (5R)-4,5-DIHYDRO-ISOXAZOLE DERIVATIVES AS WELL AS 1-(2-CHLOROACETYL)-4-PIPERIDINE-CARBONITRILE AND -CARBOXAMIDE DERIVATIVES AS INTERMEDIATES IN THE PREPARATION OF E.G. 4-[4-[(5R)-4,5-DIHYDRO-ISOXAZOL-3-YL]-THIAZOL-2-YL]-PIPERIDINE DERIVATIVES AS FUNGICIDES FOR CROP PROTECTION DU PONT (US) 2019-02-13 EP disclosed
EP-3239145-A1 1-[2-[3,5-SUBSTITUTED-1H-PYRAZOL-1-YL]ACETYL]-4-PIPERIDINE-CARBONITRILE AND -CARBOTHIAMIDE DERIVATIVES AS INTERMEDIATES IN THE PREPARATION OF FUNGICIDES FOR CROP PROTECTION E. I. du Pont de Nemours and Company (US) 2017-11-01 EP disclosed
EP-3239137-A1 (5R)-4,5-DIHYDRO-ISOXAZOLE DERIVATIVES AS WELL AS 1-(2-CHLOROACETYL)-4-PIPERIDINE-CARBONITRILE AND -CARBOXAMIDE DERIVATIVES AS INTERMEDIATES IN THE PREPARATION OF E.G. 4-[4-[(5R)-4,5-DIHYDRO-ISOXAZOL-3-YL]-THIAZOL-2-YL]-PIPERIDINE DERIVATIVES AS FUNGICIDES FOR CROP PROTECTION E. I. du Pont de Nemours and Company (US) 2017-11-01 EP disclosed
EP-2049111-B1 1-(acetyl)-piperidine and 1-(acetyl)-piperazine derivatives as fungicides for use in plant protection DU PONT (US) 2017-05-24 EP disclosed
EP-2712616-B1 Intermediates for the preparation of 1-(acetyl)-piperidine and 1-(acetyl)-piperazine derivatives as fungicides for use in plant protection DU PONT (US) 2017-04-19 EP disclosed
US-9604962-B2 Fungicidal azocyclic amides E I DU PONT DE NEMOURS AND COMPANY (US) 2017-03-28 US disclosed
US-20150291556-A1 FUNGICIDAL AZOCYCLIC AMIDES CORTEVA AGRISCIENCE LLC 2015-10-15 US disclosed
US-9090604-B2 Fungicidal azocyclic amides E I DU PONT DE NEMOURS AND COMPANY (US) 2015-07-28 US disclosed
US-20140081027-A1 FUNGICIDAL AZOCYCLIC AMIDES E I DU PONT DE NEMOURS AND COMPANY (US) 2014-03-20 US disclosed
US-8642634-B2 Fungicidal azocyclic amides E I DU PONT DE NEMOURS AND COMPANY (US) 2014-02-04 US disclosed
US-8449898-B2 Fungicidal mixtures E I DU PONT DE NEMOURS AND COMPANY (US) 2013-05-28 US disclosed
US-20100240619-A1 FUNGICIDAL MIXTURES CORTEVA AGRISCIENCE LLC 2010-09-23 US disclosed
EP-2187748-A2 FUNGICIDAL COMPOUNDS AND MIXTURES E. I. du Pont de Nemours and Company (US) 2010-05-26 EP disclosed
US-20090156592-A1 Fungicidal Azocyclic Amides E.I. DU PONT DE NEMOURS AND COMPANY (DE) 2009-06-18 US disclosed
WO-2009055514-A2 FUNGICIDAL MIXTURES E. I. DU PONT DE NEMOURS AND COMPANY (US) 2009-04-30 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 (4 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-20150291556-A1 FUNGICIDAL AZOCYCLIC AMIDES ARG1, NAT1, CHRM1 GRIN1 228/4885GRIN2A 333/4885LDHA 4035/4885
US-20140081027-A1 FUNGICIDAL AZOCYCLIC AMIDES ARG1, NAT1, CHRM1 GRIN1 228/4885GRIN2A 333/4885LDHA 4035/4885
US-20100240619-A1 FUNGICIDAL MIXTURES CYP1B1, CYP1A1, NOX1 GRIN1 255/4885GRIN2A 1373/4885LDHA 4765/4885
US-20090156592-A1 Fungicidal Azocyclic Amides ARG1, NAT1, CHRM1 GRIN1 228/4885GRIN2A 333/4885LDHA 4035/4885

“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.