Itaconate

Itaconate

SCHEMBL10796332

C=C(CC(=O)O)C(=O)O.C=CC(=O)O.C=CC=CC=Cc1ccccc1

nearest known ligand 0.56

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX15 P16050 1/20 0.56
HSD17B10 Q99714 1/20 0.56
HDAC3 O15379 2/20 0.42
HDAC4 P56524 2/20 0.42
HDAC1 Q13547 2/20 0.42
HDAC7 Q8WUI4 2/20 0.42
HDAC2 Q92769 2/20 0.42
HDAC10 Q969S8 2/20 0.42
HDAC11 Q96DB2 2/20 0.42
HDAC8 Q9BY41 2/20 0.42
HDAC6 Q9UBN7 2/20 0.42
HDAC9 Q9UKV0 2/20 0.42
HDAC5 Q9UQL6 2/20 0.42
MAOB P27338 3/20 0.39
HAO1 Q9UJM8 1/20 0.39
PAM P19021 2/20 0.38
TNKS O95271 1/20 0.38
HCAR2 Q8TDS4 1/20 0.38
TNKS2 Q9H2K2 1/20 0.38
ALDH1A1 P00352 4/20 0.36

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
Itaconate SCHEMBL6053436 0.96 ALOX15 (0.47) ALOX15HSD17B10HDAC3HDAC4HDAC1
Itaconate SCHEMBL11140941 0.90 ALOX15 (0.42) ALOX15HSD17B10HDAC3HDAC4HDAC1
Malonic Acid SCHEMBL8631198 0.85 HDAC1 (0.51) HDAC3HDAC4HDAC1HDAC7HDAC2
Acrylic Acid SCHEMBL1536199 0.85 MAOB (0.54) HDAC3HDAC4HDAC1HDAC7HDAC2
Itaconate SCHEMBL10596651 0.85 LMNA (0.40) ALOX15HSD17B10HDAC3HDAC4HDAC1
Juarezic Acid SCHEMBL8768055 0.84 HDAC3 (0.53) ALOX15HSD17B10HDAC3HDAC4HDAC1
Itaconate SCHEMBL10704371 0.82 ALOX15 (0.46) ALOX15HSD17B10HDAC3HDAC4HDAC1
Acrylic Acid SCHEMBL8862502 0.82 MAOB (0.47) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL3285438 0.81 MAOB (0.42) HDAC3HDAC4HDAC1HDAC7HDAC2
Acrylic Acid SCHEMBL8862547 0.81 MAOB (0.48) HDAC3HDAC4HDAC1HDAC7HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4652471-A Method for making polymeric compositions useful as binders in coating colors and coating colors prepared therefrom THE DOW CHEMICAL COMPANY (US) 1987-03-24 US disclosed
US-4602059-A Polymeric compositions useful as binders in coating colors and coating colors prepared therefrom THE DOW CHEMICAL COMPANY (US) 1986-07-22 US disclosed
WO-1983003839-A1 POLYMERIC COMPOSITIONS USEFUL AS BINDERS IN COATING COLORS AND COATING COLORS PREPARED THEREFROM THE DOW CHEMICAL COMPANY (US) 1983-11-10 WO disclosed