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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | KMO | O15229 | 2/20 | 0.36 |
| ▸ | FABP3 | P05413 | 1/20 | 0.34 |
| ▸ | FABP4 | P15090 | 1/20 | 0.34 |
| ▸ | FABP5 | Q01469 | 1/20 | 0.34 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.34 |
| ▸ | PTGS2 | P35354 | 2/20 | 0.34 |
| ▸ | MEN1 | O00255 | 2/20 | 0.34 |
| ▸ | ABCC4 | O15439 | 1/20 | 0.34 |
| ▸ | C5 | P01031 | 1/20 | 0.34 |
| ▸ | MAPT | P10636 | 1/20 | 0.34 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.34 |
| ▸ | PDE4D | Q08499 | 1/20 | 0.34 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.34 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.34 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.34 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.34 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.34 |
| ▸ | ICAM1 | P05362 | 1/20 | 0.34 |
| ▸ | SELE | P16581 | 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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Isobutane SCHEMBL29129383 | 1.00 | KMO (0.36) | KMOFABP3FABP4FABP5KMT2A | |
| Bicarbonate SCHEMBL29129371 | 0.94 | ICAM1 (0.36) | KMOMAPTALDH1A1CYP2C9ICAM1 | |
| SCHEMBL4064559 | 0.84 | NOS1 (0.37) | ICAM1SELEVCAM1 | |
| SCHEMBL29709757 | 0.84 | NOS1 (0.37) | ICAM1SELEVCAM1 | |
| Isobutane SCHEMBL29129288 | 0.77 | LIPE (0.34) | KMOFABP3FABP4FABP5 | |
| SCHEMBL27191917 | 0.71 | NOS1 (0.37) | ICAM1SELEVCAM1CYP3A4 | |
| SCHEMBL30800251 | 0.68 | LCK (0.50) | MAPTALDH1A1CYP3A4 | |
| SCHEMBL22559482 | 0.68 | LCK (0.50) | MAPTALDH1A1CYP3A4 | |
| SCHEMBL29333921 | 0.68 | NR4A2 (0.51) | MAPTSMN1; SMN2 | |
| SCHEMBL6771738 | 0.68 | CES1 (0.53) | KMT2AMEN1MAPTALDH1A1 |
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-117279896-A | Amino substituted pyrido ring compounds, preparation method and application thereof | 劲方医药科技(上海)有限公司 | 2023-12-22 | — | — | CN | disclosed |