Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.43 |
| ▸ | CA1 known ✓ | P00915 | 3/20 | 0.42 |
| ▸ | TSHR | P16473 | 7/20 | 0.58 |
| ▸ | LMNA | P02545 | 3/20 | 0.58 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.42 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.42 |
| ▸ | CA9 | Q16790 | 1/20 | 0.42 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.33 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.33 |
| ▸ | DNM1 | Q05193 | 3/20 | 0.32 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.32 |
| ▸ | MEN1 | O00255 | 1/20 | 0.32 |
| ▸ | KMT2A | Q03164 | 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 | |
|---|---|---|---|---|
| Pentane SCHEMBL28529130 | 1.00 | — | — | |
| Heptane SCHEMBL28286691 | 0.88 | TSHR (0.61) | TSHRLMNATHRBALDH1A1SLC22A1 | |
| Pentane SCHEMBL88249 | 0.85 | TSHR (0.50) | TSHRLMNATHRBALDH1A1CA1 | |
| Pentane SCHEMBL11332661 | 0.77 | — | — | |
| Pentane SCHEMBL323650 | 0.76 | TSHR (1.00) | TSHRLMNATHRBALDH1A1TDP1 | |
| Pentane SCHEMBL9633144 | 0.76 | TSHR (1.00) | TSHRLMNATHRBALDH1A1TDP1 | |
| Pentane SCHEMBL9633320 | 0.76 | TSHR (1.00) | TSHRLMNATHRBALDH1A1TDP1 | |
| Pentane SCHEMBL9634178 | 0.76 | TSHR (1.00) | TSHRLMNATHRBALDH1A1TDP1 | |
| Pentane SCHEMBL1234 | 0.76 | — | — | |
| Pentane SCHEMBL9453163 | 0.76 | TSHR (1.00) | TSHRLMNATHRBALDH1A1TDP1 |
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-112423734-A | Composition for oral administration of pentosan polysulfate in the form of nanoparticles with improved intestinal absorption | 奈科斯特拉研究有限公司 | 2021-02-26 | — | — | CN | claimed |