Itaconate

Itaconate

SCHEMBL8677282

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

nearest known ligand 0.42

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.42
HDAC4 P56524 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC10 Q969S8 1/20 0.42
HDAC11 Q96DB2 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
HDAC6 Q9UBN7 1/20 0.42
HDAC9 Q9UKV0 1/20 0.42
HDAC5 Q9UQL6 1/20 0.42
MCL1 Q07820 2/20 0.40
LMNA P02545 3/20 0.40
ALDH1A1 P00352 3/20 0.40
MAPT P10636 2/20 0.40
HTT P42858 1/20 0.40
ALOX15 P16050 1/20 0.40
HSD17B10 Q99714 1/20 0.40
KDM4E B2RXH2 1/20 0.40
HPGD P15428 1/20 0.40

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
SCHEMBL1765980 0.86 MCL1 (0.40) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL18171946 0.84 CYP3A4 (0.40) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL1140851 0.83 MCL1 (0.38) HDAC3HDAC4HDAC1HDAC7HDAC2
Methacrylic Acid SCHEMBL6906597 0.82 CYP3A4 (0.46) HDAC3HDAC4HDAC1HDAC7HDAC2
Methacrylic Acid SCHEMBL437865 0.82 CYP3A4 (0.46) HDAC3HDAC4HDAC1HDAC7HDAC2
Bicarbonate SCHEMBL16751853 0.82 MAOB (0.54) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL182733 0.82 HDAC3 (0.40) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL9067801 0.82 HDAC3 (0.40) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL6734704 0.82 MCL1 (0.37) HDAC3HDAC4HDAC1HDAC7HDAC2
Juarezic Acid SCHEMBL8768055 0.81 HDAC3 (0.53) 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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5721026-A CATIONIC OR NONIONIC SURFACTANT STABILIZERS; CROSSLINKING AGENT; NONSILICEOUS FILLER MATERIAL RHONE-POULENC CHIMIE (FR) 1998-02-24 US disclosed
US-5360851-A Seals and molding materials RHONE-POULENC CHIMIE (FR) 1994-11-01 US disclosed
US-4087394-A Aqueous dispersions of perfluoroolefin polymers containing film-forming materials E. I. DU PONT DE NEMOURS AND COMPANY (US) 1978-05-02 US disclosed
US-3956163-A POLYMERIC, NONIONIC SURFACTANT THE DOW CHEMICAL COMPANY (US) 1976-05-11 US disclosed
US-3949138-A PAPER, BINDERS THE DOW CHEMICAL COMPANY (US) 1976-04-06 US disclosed