Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Itaconate. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 7)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | TP53 | P04637 | 1/20 | 0.41 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.41 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.41 |
| ▸ | TSHR | P16473 | 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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Itaconate SCHEMBL28082399 | 0.98 | ALDH1A1 (0.42) | ALDH1A1TP53CYP3A4MAPK1SMN1; SMN2 | |
| Itaconate SCHEMBL28082974 | 0.97 | ALDH1A1 (0.41) | ALDH1A1TP53CYP3A4MAPK1SMN1; SMN2 | |
| Itaconate SCHEMBL28082651 | 0.92 | ALDH1A1 (0.41) | ALDH1A1TP53CYP3A4MAPK1SMN1; SMN2 | |
| Itaconate SCHEMBL28190008 | 0.91 | CA4 (0.36) | ALDH1A1TP53CYP3A4HIF1ATSHR | |
| Itaconate SCHEMBL28082664 | 0.90 | ALDH1A1 (0.41) | ALDH1A1TP53CYP3A4MAPK1SMN1; SMN2 | |
| Malonic Acid SCHEMBL28082544 | 0.89 | ALDH1A1 (0.47) | ALDH1A1TP53CYP3A4MAPK1SMN1; SMN2 | |
| Malonic Acid SCHEMBL28083149 | 0.89 | ALDH1A1 (0.47) | ALDH1A1TP53CYP3A4MAPK1SMN1; SMN2 | |
| Itaconate SCHEMBL28190558 | 0.89 | HCAR2 (0.34) | ALDH1A1TP53CYP3A4HIF1ATSHR | |
| Itaconate SCHEMBL28082460 | 0.87 | TSHR (0.33) | ALDH1A1TP53CYP3A4HIF1ATSHR | |
| Itaconate SCHEMBL28189979 | 0.87 | TSHR (0.33) | ALDH1A1TP53CYP3A4HIF1ATSHR |
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.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105814092-A | Composition for hydrophilic cured product | 三井化学株式会社 | 2016-07-27 | — | — | CN | disclosed |