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 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ATR | Q13535 | 14/20 | 0.40 |
| ▸ | S1PR1 | P21453 | 2/20 | 0.37 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.37 |
| ▸ | S1PR5 | Q9H228 | 1/20 | 0.35 |
| ▸ | GLS | O94925 | 1/20 | 0.33 |
| ▸ | AXL | P30530 | 1/20 | 0.32 |
| ▸ | FLT3 | P36888 | 1/20 | 0.32 |
| ▸ | MERTK | Q12866 | 1/20 | 0.32 |
| ▸ | HTR2C | P28335 | 1/20 | 0.32 |
| ▸ | SLC6A4 | P31645 | 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 | |
|---|---|---|---|---|
| SCHEMBL2511797 | 0.78 | ATR (0.56) | ATR | |
| SCHEMBL506409 | 0.77 | ATR (0.34) | ATRS1PR1S1PR5GLSHTR2C | |
| SCHEMBL2515997 | 0.70 | ATR (0.55) | ATR | |
| Isobutane SCHEMBL506066 | 0.70 | MEN1 (0.34) | ATRS1PR1S1PR5 | |
| SCHEMBL506065 | 0.70 | ATR (0.39) | ATRS1PR1 | |
| SCHEMBL2484894 | 0.69 | ATR (0.54) | ATR | |
| SCHEMBL2640866 | 0.69 | ATR (0.44) | ATR | |
| SCHEMBL506043 | 0.68 | S1PR1 (0.35) | ATRS1PR1S1PR5 | |
| SCHEMBL3108959 | 0.68 | NR1H4 (0.45) | GLSHTR2CSLC6A4 | |
| SCHEMBL505966 | 0.67 | APLNR (0.34) | ATRGLS |
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-9630956-B2 | Compounds useful as inhibitors of ATR kinase | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2017-04-25 | — | — | US | disclosed |
| EP-2569313-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | Vertex Pharmaceuticals Incorporated (US) | 2013-03-20 | — | — | EP | disclosed |
| US-20120027874-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2012-02-02 | — | — | US | disclosed |
| WO-2011143426-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2011-11-17 | — | — | 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 (1 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-20120027874-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | ATR, CHEK1, CHEK2 | ATR 1/4885S1PR1 2664/4885PIK3CD 90/4885 |
“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.