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Diallate

Diallate

SCHEMBL9738773

CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C.CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C.COc1c(Cl)ccc(Cl)c1C(=O)O.COc1c(Cl)ccc(Cl)c1C(=O)O

nearest known ligand 0.59

Full drug profile on Sugi Atlas →

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.52
▸ KDM4E B2RXH2 1/20 0.52
▸ HSD17B10 Q99714 1/20 0.52
▸ TSHR P16473 1/20 0.40
▸ TAS1R3 Q7RTX0 7/20 0.33
▸ TAS1R1 Q7RTX1 7/20 0.33
▸ TAS1R2 Q8TE23 5/20 0.33
▸ MEP1B Q16820 1/20 0.33
▸ PKM P14618 2/20 0.32
▸ POLB P06746 1/20 0.32
▸ SMN1; SMN2 Q16637 2/20 0.31
▸ SRD5A2 P31213 1/20 0.31
▸ MEN1 O00255 1/20 0.31
▸ KMT2A Q03164 1/20 0.31

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
Diallate SCHEMBL8803436 0.83 HSD17B10 (0.36) ALDH1A1KDM4EHSD17B10TSHRSMN1; SMN2
Diallate SCHEMBL8534983 0.77 POLB (0.31) PKMPOLB
Diallate SCHEMBL1873360 0.77 POLB (0.31) PKMPOLB
Diallate SCHEMBL148827 0.77 POLB (0.31) PKMPOLB
Diallate SCHEMBL116715 0.77 POLB (0.31) PKMPOLB
3,6 Dichloromethoxybenzoic Acid SCHEMBL18336 0.72 ALDH1A1 (1.00) ALDH1A1KDM4EHSD17B10TSHRTAS1R3
3,6 Dichloromethoxybenzoic Acid SCHEMBL29539000 0.72 ALDH1A1 (1.00) ALDH1A1KDM4EHSD17B10TSHRTAS1R3
3,6 Dichloromethoxybenzoic Acid SCHEMBL1932787 0.72 ALDH1A1 (1.00) ALDH1A1KDM4EHSD17B10TSHRTAS1R3
3,6 Dichloromethoxybenzoic Acid SCHEMBL1269465 0.71 ALDH1A1 (0.83) ALDH1A1KDM4EHSD17B10TSHRTAS1R3
3,6 Dichloromethoxybenzoic Acid SCHEMBL2369132 0.71 ALDH1A1 (0.96) ALDH1A1KDM4EHSD17B10TSHRTAS1R3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-1992013861-A1 HERBICIDAL BICYCLIC ETHERS E.I. DU PONT DE NEMOURS AND COMPANY (US) 1992-08-20 — — WO disclosed