Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Hexane. 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 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.61 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.61 |
| ▸ | LMNA | P02545 | 1/20 | 0.61 |
| ▸ | TSHR | P16473 | 6/20 | 0.50 |
| ▸ | FAAH | O00519 | 1/20 | 0.43 |
| ▸ | CES2 | O00748 | 1/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.40 |
| ▸ | MAPT | P10636 | 1/20 | 0.40 |
| ▸ | ATM | Q13315 | 1/20 | 0.40 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.40 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.39 |
| ▸ | PAM | P19021 | 2/20 | 0.38 |
| ▸ | PPARG | P37231 | 5/20 | 0.38 |
| ▸ | PPARD | Q03181 | 5/20 | 0.38 |
| ▸ | PPARA | Q07869 | 5/20 | 0.38 |
| ▸ | HDAC11 | Q96DB2 | 4/20 | 0.38 |
| ▸ | GPR84 | Q9NQS5 | 3/20 | 0.38 |
| ▸ | TLR2 | O60603 | 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 | |
|---|---|---|---|---|
| Hexane SCHEMBL96799 | 0.96 | ALDH1A1 (0.67) | ALDH1A1HSD17B10LMNATSHRFAAH | |
| Hexane SCHEMBL213641 | 0.93 | ALDH1A1 (0.70) | ALDH1A1HSD17B10LMNATSHRFAAH | |
| Heptane SCHEMBL2643538 | 0.91 | ALDH1A1 (0.67) | ALDH1A1HSD17B10LMNATSHRFAAH | |
| Hexane SCHEMBL1483605 | 0.91 | ALDH1A1 (0.67) | ALDH1A1HSD17B10LMNATSHRFAAH | |
| Ethyl Acetate SCHEMBL2203847 | 0.91 | ALDH1A1 (0.74) | ALDH1A1HSD17B10LMNATSHRALOX15 | |
| Ethyl Acetate SCHEMBL8878669 | 0.91 | ALDH1A1 (0.74) | ALDH1A1HSD17B10LMNATSHRALOX15 | |
| Ethyl Acetate SCHEMBL8944368 | 0.91 | ALDH1A1 (0.74) | ALDH1A1HSD17B10LMNATSHRALOX15 | |
| Ethyl Acetate SCHEMBL9248273 | 0.91 | ALDH1A1 (0.74) | ALDH1A1HSD17B10LMNATSHRALOX15 | |
| Heptane SCHEMBL7082313 | 0.89 | ALDH1A1 (0.64) | ALDH1A1HSD17B10LMNATSHRFAAH | |
| Hexane SCHEMBL11311110 | 0.89 | ALDH1A1 (0.64) | ALDH1A1HSD17B10LMNATSHRFAAH |
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-20120065196-A1 | AMIDE COMPOUNDS | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2012-03-15 | — | — | US | disclosed |
| US-20090286791-A1 | Amide Compounds | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2009-11-19 | — | — | US | disclosed |
| US-20090048258-A1 | Amide Compound | TAKEDA, PHARMACEUTICAL COMPANY LIMITED (JP) | 2009-02-19 | — | — | US | disclosed |
| EP-1845081-A1 | AMIDE COMPOUND | Takeda Pharmaceutical Company Limited (JP) | 2007-10-17 | — | — | EP | 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 (3 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-20090286791-A1 | Amide Compounds | DLAT, DGAT2, DGAT1 | ESR1 1905/4885ALDH1A1 231/4885HSD17B10 142/4885 |
| US-20090048258-A1 | Amide Compound | DLAT, DGAT1, DGAT2 | ESR1 2143/4885ALDH1A1 435/4885HSD17B10 313/4885 |
| US-20120065196-A1 | AMIDE COMPOUNDS | DGAT2, DGAT1, DLAT | ESR1 2033/4885ALDH1A1 272/4885HSD17B10 168/4885 |
“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.