Itaconate

Itaconate

SCHEMBL5874376

C=C(CC(=O)O)C(=O)O.CCCN(CCC)CCC

nearest known ligand 0.62

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX15 P16050 1/20 0.52
HSD17B10 Q99714 1/20 0.52
KDM5A P29375 5/20 0.36
CA12 O43570 1/20 0.35
CA2 P00918 1/20 0.35
CA9 Q16790 1/20 0.35
KDM4C Q9H3R0 3/20 0.34
PHF8 Q9UPP1 2/20 0.34
DRD2 P14416 1/20 0.33
DRD4 P21917 1/20 0.33
DRD3 P35462 1/20 0.33
ALDH1A1 P00352 2/20 0.32
ALDH2 P05091 1/20 0.32
TET2 Q6N021 1/20 0.32
FFAR3 O14843 2/20 0.32
HDAC3 O15379 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
LDHA P00338 1/20 0.32

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 SCHEMBL5874369 1.00 ALOX15 (0.52) ALOX15HSD17B10KDM5ACA12CA2
Itaconate SCHEMBL5875287 0.88 KDM5A (0.49) ALOX15HSD17B10KDM5ACA12CA9
Itaconate SCHEMBL5875283 0.88 KDM5A (0.49) ALOX15HSD17B10KDM5ACA12CA9
Itaconate SCHEMBL904587 0.84 ALOX15 (0.62) ALOX15HSD17B10ALDH1A1TET2FFAR3
Itaconate SCHEMBL5499649 0.83 ALOX15 (0.56) ALOX15HSD17B10KDM5AKDM4CALDH1A1
Itaconate SCHEMBL5875414 0.83 ALOX15 (0.56) ALOX15HSD17B10KDM5AKDM4CALDH1A1
Malonic Acid SCHEMBL5874653 0.82 LDHA (0.50) ALOX15KDM5ACA12CA2CA9
Malonic Acid SCHEMBL5874646 0.82 LDHA (0.50) ALOX15KDM5ACA12CA2CA9
Trolamine SCHEMBL28910669 0.81 ALOX15 (0.54) ALOX15HSD17B10DRD3TET2LDHA
SCHEMBL635274 0.81 CA12 (0.37) KDM5ACA12CA2CA9KDM4C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7128976-B2 Composition for film formation, method of film formation, and silica-based film JSR CORPORATION (JP) 2006-10-31 US disclosed
US-20030091838-A1 Composition for film formation, method of film formation, and silica-based film JSR CORPORATION (JP) 2003-05-15 US disclosed