Itaconate

Itaconate

SCHEMBL11290331

C=C(C)C(=O)OC.C=C(CC(=O)O)C(=O)O.C=CC(=O)OCC

nearest known ligand 0.49

Full drug profile on Sugi Atlas →

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 2/20 0.49
ALOX15 P16050 1/20 0.49
ALDH1A1 P00352 6/20 0.43
TSHR P16473 9/20 0.37
HPGD P15428 1/20 0.36
THRB P10828 2/20 0.35
HCAR2 Q8TDS4 1/20 0.34
CYP2D6 P10635 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
EGLN1 Q9GZT9 1/20 0.32
TP53 P04637 2/20 0.32
HIF1A Q16665 2/20 0.32
CYP3A4 P08684 1/20 0.32
MGAM O43451 1/20 0.32
GAA P10253 1/20 0.32
SI P14410 1/20 0.32
MGAM2 Q2M2H8 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
Acrylic Acid Ethyl Ester SCHEMBL11796049 0.90 ALDH1A1 (0.50) HSD17B10ALDH1A1TSHRHPGDTHRB
Acrylic Acid Ethyl Ester SCHEMBL3360800 0.90 ALDH1A1 (0.50) HSD17B10ALDH1A1TSHRHPGDTHRB
Itaconate SCHEMBL6913753 0.89 HSD17B10 (0.60) HSD17B10ALOX15ALDH1A1TSHRHPGD
Acrylic Acid Ethyl Ester SCHEMBL10814174 0.88 ALDH1A1 (0.48) HSD17B10ALDH1A1TSHRHPGDTHRB
Itaconate SCHEMBL28357869 0.88 ALOX15 (0.55) HSD17B10ALOX15ALDH1A1TSHREGLN1
Itaconate SCHEMBL10809656 0.88 HSD17B10 (0.58) HSD17B10ALOX15ALDH1A1TSHRHPGD
Itaconate SCHEMBL11140682 0.88 HSD17B10 (0.58) HSD17B10ALOX15ALDH1A1TSHRHPGD
Acrylic Acid Ethyl Ester SCHEMBL5959889 0.88 ALDH1A1 (0.56) HSD17B10ALDH1A1TSHRHPGDTHRB
Acrylic Acid Ethyl Ester SCHEMBL146757 0.88 ALDH1A1 (0.56) HSD17B10ALDH1A1TSHRHPGDTHRB
Acrylic Acid Ethyl Ester SCHEMBL9342721 0.88 ALDH1A1 (0.56) HSD17B10ALDH1A1TSHRHPGDTHRB

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-4328284-A APPLYING A LAYER OF LATEX AND PIGMENTS, DRYING, AND HEATING BASF AKTIENGESELLSCHAFT, A CORP. OF GERMANY (DE) 1982-05-04 US disclosed