Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Methyl Isobutyl Ketone. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.74 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.74 |
| ▸ | CA2 | P00918 | 1/20 | 0.46 |
| ▸ | CA1 | P00915 | 2/20 | 0.33 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.32 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.31 |
| ▸ | MMP1 | P03956 | 1/20 | 0.31 |
| ▸ | MMP2 | P08253 | 1/20 | 0.31 |
| ▸ | MMP3 | P08254 | 1/20 | 0.31 |
| ▸ | MMP9 | P14780 | 1/20 | 0.31 |
| ▸ | MMP13 | P45452 | 1/20 | 0.31 |
| ▸ | KISS1R | Q969F8 | 2/20 | 0.31 |
| ▸ | TRPA1 | O75762 | 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 | |
|---|---|---|---|---|
| Methyl Isobutyl Ketone SCHEMBL3219315 | 1.00 | ALDH1A1 (0.74) | ALDH1A1TDP1CA2CA1CYP2C19 | |
| Methyl Isobutyl Ketone SCHEMBL1580340 | 0.86 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL1128055 | 0.86 | ALDH1A1 (1.00) | ALDH1A1TDP1CA2CYP2C19SMN1; SMN2 | |
| Methyl Isobutyl Ketone SCHEMBL15458 | 0.86 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL9056069 | 0.83 | ALDH1A1 (0.82) | ALDH1A1TDP1CA2CYP2C19SMN1; SMN2 | |
| Methyl Isobutyl Ketone SCHEMBL809423 | 0.83 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL842835 | 0.83 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL2188913 | 0.83 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL358566 | 0.83 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL7073455 | 0.83 | — | — |
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.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2020215155-A1 | CRYSTAL FORM S4 OF THE PLK4 INHIBITOR (LR,2S)-(E)-2-(3-(4-((CIS-2,6-DIMETHYLMORPHOLINO)METHYL)STYRYL)- 1 H-IMIDAZOL-6- YL)-5'-METHOXYSPIRO[CYCLOPROPANE-L,3'-INDOLIN]-2'-ONE FUMARATE | UNIVERSITY HEALTH NETWORK (CA) | 2020-10-29 | — | — | WO | disclosed |
| WO-2018151815-A1 | PROCESSES FOR PREPARING AG-10, ITS INTERMEDIATES, AND SALTS THEREOF | Eidos Therapeutics, Inc. (US) | 2018-08-23 | — | — | WO | disclosed |