Itaconate

Itaconate

SCHEMBL6572666

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

nearest known ligand 0.53

Full drug profile on Sugi Atlas →

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALOX15 P16050 1/20 0.53
HSD17B10 Q99714 1/20 0.53
ALDH1A1 P00352 2/20 0.48
TSHR P16473 1/20 0.48
RECQL P46063 1/20 0.41
HAO1 Q9UJM8 1/20 0.39
PAM P19021 2/20 0.38
FAAH O00519 1/20 0.36
AKR1C3 P42330 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2C9 P11712 1/20 0.35
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC8 Q9BY41 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
AKR1C1 Q04828 1/20 0.34
TGM2 P21980 1/20 0.34

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 SCHEMBL3201278 0.96 ALOX15 (0.57) ALOX15HSD17B10ALDH1A1TSHRRECQL
Itaconate SCHEMBL9173034 0.94 ALOX15 (0.47) ALOX15HSD17B10ALDH1A1TSHRRECQL
Itaconate SCHEMBL10704371 0.85 ALOX15 (0.46) ALOX15HSD17B10ALDH1A1TSHRRECQL
Styrene SCHEMBL26133544 0.83 ALDH1A1 (0.64) ALDH1A1TSHRRECQLHAO1PAM
Styrene SCHEMBL294651 0.83 ALDH1A1 (0.48) ALDH1A1TSHRRECQLHAO1PAM
Styrene SCHEMBL9879339 0.81 ALDH1A1 (0.47) ALDH1A1TSHRAKR1C3HDAC3
Styrene SCHEMBL5616683 0.81 ALDH1A1 (0.47) HSD17B10ALDH1A1TSHRHAO1PAM
Styrene SCHEMBL17745026 0.81 ALDH1A1 (0.61) ALDH1A1TSHRRECQLHAO1PAM
Itaconate SCHEMBL4294336 0.81 ALOX15 (0.77) ALOX15HSD17B10ALDH1A1TSHR
Itaconate SCHEMBL6053436 0.81 ALOX15 (0.47) ALOX15HSD17B10ALDH1A1RECQLHAO1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20020079030-A1 Low energy initiated explosive CHAN MAY L (US) 2002-06-27 US claimed
EP-1414922-A1 DISPOSABLE WATER RESISTANT FOAMED CONCRETE COVER FOR BULK SALT University of Iowa Research Foundation (US) 2004-05-06 EP disclosed
US-6409818-B1 Disposable water resistant foamed concrete cover for bulk salt CARGILL, INCORPORATED 2002-06-25 US disclosed
WO-2001060941-A1 DISPOSABLE WATER RESISTANT FOAMED CONCRETE COVER FOR BULK SALT CARGILL, INCORPORATED (US) 2001-08-23 WO disclosed