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 7)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.74 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.74 |
| ▸ | TSHR | P16473 | 2/20 | 0.40 |
| ▸ | CA2 | P00918 | 1/20 | 0.40 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.37 |
| ▸ | KISS1R | Q969F8 | 2/20 | 0.34 |
| ▸ | OR51E2 | Q9H255 | 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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Methyl Isobutyl Ketone SCHEMBL2560340 | 0.89 | ALDH1A1 (0.82) | TDP1ALDH1A1TSHRCA2CYP2C19 | |
| Methyl Isobutyl Ketone SCHEMBL8039232 | 0.87 | ALDH1A1 (0.70) | TDP1ALDH1A1TSHRCA2CYP2C19 | |
| Methyl Isobutyl Ketone SCHEMBL10350337 | 0.87 | ALDH1A1 (0.70) | TDP1ALDH1A1TSHRCA2CYP2C19 | |
| Methyl Isobutyl Ketone SCHEMBL106048 | 0.86 | ALDH1A1 (0.88) | TDP1ALDH1A1CA2CYP2C19KISS1R | |
| Methyl Isobutyl Ketone SCHEMBL1128055 | 0.86 | ALDH1A1 (1.00) | TDP1ALDH1A1CA2CYP2C19KISS1R | |
| Methyl Isobutyl Ketone SCHEMBL1580340 | 0.86 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL15458 | 0.86 | — | — | |
| Methyl Isobutyl Ketone SCHEMBL11761834 | 0.83 | ALDH1A1 (0.82) | TDP1ALDH1A1TSHRCA2CYP2C19 | |
| Methyl Isobutyl Ketone SCHEMBL6266684 | 0.83 | ALDH1A1 (0.82) | TDP1ALDH1A1TSHRCA2CYP2C19 | |
| Methyl Isobutyl Ketone SCHEMBL104272 | 0.83 | ALDH1A1 (0.82) | TDP1ALDH1A1TSHRCA2CYP2C19 |
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.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-10167298-B2 | Pseudopolymorphs of an HCV NS5A inhibitor and uses thereof | MERCK SHARP & DOHME CORP. (US) | 2019-01-01 | — | — | US | disclosed |
| US-20160311834-A1 | PSEUDOPOLYMORPHS OF AN HCV NS5A INHIBITOR AND USES THEREOF | MERCK SHARP & DOHME LLC | 2016-10-27 | — | — | US | disclosed |
| EP-3063140-A1 | PSEUDOPOLYMORPHS OF AN HCV NS5A INHIBITOR AND USES THEREOF | Merck Sharp & Dohme Corp. (US) | 2016-09-07 | — | — | EP | disclosed |
| WO-2015065817-A1 | PSEUDOPOLYMORPHS OF AN HCV NS5A INHIBITOR AND USES THEREOF | MERCK SHARP & DOHME CORP. (US) | 2015-05-07 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-10167298-B2 | Pseudopolymorphs of an HCV NS5A inhibitor and uses thereof | POLI, HAVCR2, EIF2AK2 | TDP1 4119/4885ALDH1A1 3472/4885TSHR 4638/4885 |
| US-20160311834-A1 | PSEUDOPOLYMORPHS OF AN HCV NS5A INHIBITOR AND USES THEREOF | POLI, HAVCR2, EIF2AK2 | TDP1 4119/4885ALDH1A1 3472/4885TSHR 4638/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.