Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Heptane. 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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.52 |
| ▸ | TSHR | P16473 | 5/20 | 0.63 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.63 |
| ▸ | LMNA | P02545 | 2/20 | 0.63 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.63 |
| ▸ | MEN1 | O00255 | 2/20 | 0.63 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.63 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.58 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.52 |
| ▸ | PPARG | P37231 | 7/20 | 0.52 |
| ▸ | PPARD | Q03181 | 7/20 | 0.52 |
| ▸ | PPARA | Q07869 | 7/20 | 0.52 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.52 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.52 |
| ▸ | TLR2 | O60603 | 2/20 | 0.52 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.52 |
| ▸ | FABP4 | P15090 | 2/20 | 0.52 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.52 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.52 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.52 |
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 | |
|---|---|---|---|---|
| Hexane SCHEMBL20515869 | 0.97 | ALDH1A1 (0.65) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| Undecanol SCHEMBL8054523 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| Cetostearyl Alcohol SCHEMBL9576504 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| Nonanol SCHEMBL3168157 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| 1-Heptanol SCHEMBL25423573 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| 1-Heptanol SCHEMBL25433349 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| Decanol SCHEMBL20774537 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| Tridecan-1-Ol SCHEMBL20774540 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| Myristyl Alcohol SCHEMBL9576538 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 | |
| Acetic Acid SCHEMBL9650071 | 0.94 | TSHR (0.72) | TSHRALDH1A1LMNAHSD17B10MEN1 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6610270-B1 | Determining the rate of substrate-product conversion for gateway enzymes important to therapy management, using labelled metaprobes | XANTHUS LIFE SCIENCES, INC. | 2003-08-26 | — | — | US | disclosed |
| US-4252715-A | SERINE PROTEASE, OLIGOPEPTIDE FOR DIAGNOSTIC DETERMINATION OF FACTOR XA | AB KABI (SE) | 1981-02-24 | — | — | US | disclosed |
| US-4028318-A | FOR SERINE PROTEASES | A B KABI (SW) | 1977-06-07 | — | — | US | disclosed |