Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Isobutane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 | P00915 | 1/20 | 0.56 |
| ▸ | CA2 | P00918 | 1/20 | 0.56 |
| ▸ | CA9 | Q16790 | 1/20 | 0.56 |
| ▸ | TP53 | P04637 | 1/20 | 0.54 |
| ▸ | FFAR3 | O14843 | 2/20 | 0.46 |
| ▸ | LCK | P06239 | 1/20 | 0.46 |
| ▸ | FYN | P06241 | 1/20 | 0.46 |
| ▸ | SLC7A5 | Q01650 | 1/20 | 0.41 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.37 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.37 |
| ▸ | LMNA | P02545 | 2/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| Isobutane SCHEMBL27082101 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL28694060 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL13372605 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL5453 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL28410846 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL1580573 | 1.00 | — | — | |
| Isobutane SCHEMBL132611 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL6337855 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL43551 | 1.00 | CA1 (0.56) | CA1CA2CA9TP53FFAR3 | |
| Isobutane SCHEMBL5079904 | 0.95 | TP53 (0.50) | CA1CA2CA9TP53FFAR3 |
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-102993200-B | Paliperidone amino-acid ester and preparation method thereof | LU CUITAO (CN) | 2016-02-03 | — | — | CN | claimed |