Itaconate

Itaconate

SCHEMBL7567663

C=C(CC(=O)O)C(=O)O.C=CC(=O)NC(C)C

nearest known ligand 0.64

Full drug profile on Sugi Atlas →

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.64
ALOX15 P16050 1/20 0.60
HSD17B10 Q99714 1/20 0.60
ALDH1A1 P00352 3/20 0.41
GAA P10253 1/20 0.41
MAPK1 P28482 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
ACACB O00763 2/20 0.31
CYP2C19 P33261 1/20 0.31
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
FAAH O00519 1/20 0.31
TET2 Q6N021 3/20 0.31
TET3 O43151 1/20 0.31
TET1 Q8NFU7 1/20 0.31
LMNA P02545 1/20 0.30
ZDHHC20 Q5W0Z9 1/20 0.30
ZDHHC2 Q9UIJ5 1/20 0.30

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
Glycolic Acid SCHEMBL19630507 0.81 TSHR (0.75) TSHRALOX15HSD17B10ALDH1A1GAA
Methacrylic Acid SCHEMBL2527192 0.81 TSHR (0.75) TSHRALOX15HSD17B10ALDH1A1GAA
Bicarbonate SCHEMBL8359411 0.80 TSHR (0.90) TSHRALDH1A1GAAMAPK1TDP1
SCHEMBL27799665 0.80 TSHR (1.00) TSHRALDH1A1GAAMAPK1TDP1
SCHEMBL14152967 0.80 TSHR (0.56) TSHRALOX15HSD17B10ALDH1A1GAA
SCHEMBL15072 0.80
Itaconate SCHEMBL7623649 0.80 ALOX15 (0.49) TSHRALOX15HSD17B10ALDH1A1MAPK1
Methacrylic Acid SCHEMBL29066489 0.79 TSHR (0.64) TSHRALOX15HSD17B10ALDH1A1GAA
Acetic Acid SCHEMBL28296226 0.78 TSHR (0.86) TSHRALDH1A1GAAMAPK1TDP1
Acrylic Acid SCHEMBL1273183 0.78 TSHR (0.86) TSHRALOX15HSD17B10ALDH1A1GAA

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
US-20020160526-A1 PROCESS FOR ISOLATING A TARGET BIOLOGICAL MATERIAL, CAPTURE PHASE, DETECTION PHASE AND REAGENT BIO MERIEUX (FR) 2002-10-31 US disclosed