Known targets — ChEMBL curated mechanism
ADORA1ADORA2AADORA2BADORA3PDE3APDE3BPDE4APDE4BPDE4CPDE4D
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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.50 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.50 |
| ▸ | OR51E2 | Q9H255 | 2/20 | 0.62 |
| ▸ | GLRA1 | P23415 | 1/20 | 0.62 |
| ▸ | SLC6A9 | P48067 | 1/20 | 0.62 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.52 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.50 |
| ▸ | PPARG | P37231 | 7/20 | 0.50 |
| ▸ | PPARD | Q03181 | 7/20 | 0.50 |
| ▸ | PPARA | Q07869 | 7/20 | 0.50 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.50 |
| ▸ | TSHR | P16473 | 4/20 | 0.50 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.50 |
| ▸ | TLR2 | O60603 | 2/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.50 |
| ▸ | FABP4 | P15090 | 2/20 | 0.50 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.50 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| Octane SCHEMBL28966088 | 0.91 | GPR84 (0.62) | OR51E2GLRA1SLC6A9AKR1B1GPR84 | |
| Butylamine SCHEMBL11495468 | 0.88 | OR51E2 (0.56) | OR51E2GLRA1SLC6A9AKR1B1GPR84 | |
| Glycine SCHEMBL2231959 | 0.87 | — | — | |
| Glycine SCHEMBL28086934 | 0.86 | DNM1 (0.60) | OR51E2GLRA1SLC6A9AKR1B1GPR84 | |
| Valeric Acid SCHEMBL5081243 | 0.86 | AKR1B1 (0.67) | OR51E2GLRA1SLC6A9AKR1B1GPR84 | |
| Glycine SCHEMBL28072442 | 0.84 | — | — | |
| Octadecylamine SCHEMBL28143258 | 0.84 | DNM1 (0.65) | OR51E2GPR84PPARGPPARDPPARA | |
| Glycine SCHEMBL27800455 | 0.84 | OR51E2 (0.50) | OR51E2GLRA1SLC6A9AKR1B1GPR84 | |
| Glycine SCHEMBL28546403 | 0.84 | DNM1 (0.65) | OR51E2GPR84PPARGPPARDPPARA | |
| Dodecylamine SCHEMBL28143259 | 0.84 | DNM1 (0.65) | OR51E2GPR84PPARGPPARDPPARA |
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 |
|---|---|---|---|---|---|---|---|
| WO-1996012168-A2 | A RAPIDLY CONVERGENT METHOD FOR BOLTZMANN-WEIGHTED ENSEMBLE GENERATION IN FREE ENERGY SIMULATIONS | THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) | 1996-04-25 | — | — | WO | disclosed |