Known targets — ChEMBL curated mechanism
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
The experimentally established mechanism targets of Pentane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 2/20 | 0.50 |
| ▸ | TP53 | P04637 | 1/20 | 0.50 |
| ▸ | LMNA | P02545 | 1/20 | 0.50 |
| ▸ | CA5A | P35218 | 1/20 | 0.43 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.43 |
| ▸ | CA1 | P00915 | 5/20 | 0.42 |
| ▸ | CA2 | P00918 | 5/20 | 0.42 |
| ▸ | CA12 | O43570 | 1/20 | 0.41 |
| ▸ | CA7 | P43166 | 1/20 | 0.41 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.41 |
| ▸ | PPARA | Q07869 | 2/20 | 0.40 |
| ▸ | CES2 | O00748 | 2/20 | 0.40 |
| ▸ | CES1 | P23141 | 2/20 | 0.40 |
| ▸ | FAAH | O00519 | 2/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.39 |
| ▸ | EPHX1 | P07099 | 2/20 | 0.38 |
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 | |
|---|---|---|---|---|
| Pentane SCHEMBL692006 | 0.96 | TSHR (0.54) | TSHRTP53LMNACA5ACA5B | |
| Pentane SCHEMBL691272 | 0.93 | TSHR (0.50) | TSHRTP53LMNACA5ACA5B | |
| Dodecane SCHEMBL27360283 | 0.90 | TP53 (0.54) | TSHRTP53LMNACA1CA2 | |
| Tetradecane SCHEMBL36174 | 0.90 | TP53 (0.54) | TSHRTP53LMNACA1CA2 | |
| Octane SCHEMBL1592799 | 0.90 | TP53 (0.54) | TSHRTP53LMNACA1CA2 | |
| Dodecane SCHEMBL27360284 | 0.90 | TP53 (0.54) | TSHRTP53LMNACA1CA2 | |
| Tetradecane SCHEMBL9394165 | 0.90 | TP53 (0.54) | TSHRTP53LMNACA1CA2 | |
| Hexane SCHEMBL721223 | 0.89 | TP53 (0.59) | TSHRTP53CA5ACA5BCA1 | |
| Hexane SCHEMBL25306909 | 0.86 | TP53 (0.56) | TSHRTP53CA5ACA5BCA1 | |
| Dodecane SCHEMBL1939550 | 0.86 | TSHR (0.57) | TSHRTP53LMNACA1CA2 |
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 |
|---|---|---|---|---|---|---|---|
| CN-104983739-A | Multifunctional drug combination and preparation method and application thereof | CHENGDU QIANKUN VETERINARY PHARMACEUTICAL CO LTD | 2015-10-21 | — | — | CN | claimed |
| CN-104771747-A | Western medicine/traditional Chinese medicine composition for piglets and preparation method thereof | CHENGDU QIANKUN VETERINARY PHARMACEUTICAL CO LTD | 2015-07-15 | — | — | CN | claimed |
| CN-104983739-A | Multifunctional drug combination and preparation method and application thereof | CHENGDU QIANKUN VETERINARY PHARMACEUTICAL CO LTD | 2015-10-21 | — | — | CN | disclosed |
| CN-104771747-A | Western medicine/traditional Chinese medicine composition for piglets and preparation method thereof | CHENGDU QIANKUN VETERINARY PHARMACEUTICAL CO LTD | 2015-07-15 | — | — | CN | disclosed |