Known targets — ChEMBL curated mechanism
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 | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 6/20 | 0.50 |
| ▸ | TP53 | P04637 | 1/20 | 0.50 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.45 |
| ▸ | LMNA | P02545 | 4/20 | 0.45 |
| ▸ | MEN1 | O00255 | 2/20 | 0.45 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.45 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.45 |
| ▸ | THRB | P10828 | 1/20 | 0.41 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.38 |
| ▸ | GLA | P06280 | 1/20 | 0.38 |
| ▸ | FAAH | O00519 | 1/20 | 0.37 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.36 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.36 |
| ▸ | ADH1B | P00325 | 1/20 | 0.36 |
| ▸ | ADH1C | P00326 | 1/20 | 0.36 |
| ▸ | ADH1A | P07327 | 1/20 | 0.36 |
| ▸ | ADH4 | P08319 | 1/20 | 0.36 |
| ▸ | ADH7 | P40394 | 1/20 | 0.36 |
| ▸ | CES2 | O00748 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Heptane SCHEMBL14054407 | 0.97 | TSHR (0.50) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| Hexane SCHEMBL208012 | 0.97 | TP53 (0.53) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| Heptane SCHEMBL1155265 | 0.94 | TSHR (0.53) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| Hexane SCHEMBL6168142 | 0.94 | TP53 (0.57) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| Heptane SCHEMBL29108016 | 0.91 | TSHR (0.50) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| Diethylamine SCHEMBL2240691 | 0.87 | TP53 (0.67) | TSHRTP53ALDH1A1MEN1KMT2A | |
| Hexane SCHEMBL373706 | 0.87 | TP53 (0.67) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| Hexane SCHEMBL2397294 | 0.86 | TSHR (0.43) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| Hexane SCHEMBL28985133 | 0.86 | TSHR (0.43) | TSHRTP53SMN1; SMN2ALDH1A1LMNA | |
| 1-Hexanol SCHEMBL29104172 | 0.86 | TSHR (0.68) | TSHRTP53SMN1; SMN2ALDH1A1LMNA |
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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-117969685-A | Liquid chromatographic separation detection method for nicotine and enantiomer thereof | 苏州博研医药科技有限公司 | 2024-05-03 | — | — | CN | claimed |
| CN-111751461-B | Detection method of nateglinide enantiomer | 江苏华阳制药有限公司 | 2022-11-01 | — | — | CN | claimed |
| CN-111751461-A | Detection method of nateglinide enantiomer | 江苏华阳制药有限公司 | 2020-10-09 | — | — | CN | claimed |
| CN-117969685-A | Liquid chromatographic separation detection method for nicotine and enantiomer thereof | 苏州博研医药科技有限公司 | 2024-05-03 | — | — | CN | disclosed |
| CN-117969685-A | Liquid chromatographic separation detection method for nicotine and enantiomer thereof | 苏州博研医药科技有限公司 | 2024-05-03 | — | — | CN | disclosed |
| CN-111751461-B | Detection method of nateglinide enantiomer | 江苏华阳制药有限公司 | 2022-11-01 | — | — | CN | disclosed |
| CN-111751461-B | Detection method of nateglinide enantiomer | 江苏华阳制药有限公司 | 2022-11-01 | — | — | CN | disclosed |
| CN-111751461-A | Detection method of nateglinide enantiomer | 江苏华阳制药有限公司 | 2020-10-09 | — | — | CN | disclosed |
| CN-111751461-A | Detection method of nateglinide enantiomer | 江苏华阳制药有限公司 | 2020-10-09 | — | — | CN | disclosed |
| US-9983218-B2 | Indole and indoline derivatives and methods of use thereof | ABBVIE INC. (US) | 2018-05-29 | — | — | US | disclosed |
| US-20180024144-A1 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | ABBVIE INC. (US) | 2018-01-25 | — | — | US | disclosed |
| WO-2011146089-A1 | MODULATORS OF 5-HT RECEPTORS AND METHODS OF USE THEREOF | ABBOTT LABORATORIES (US) | 2011-11-24 | — | — | WO | disclosed |
| CN-102227431-A | Indole and indoline derivatives and methods of use thereof | ABBOTT LAB | 2011-10-26 | — | — | CN | disclosed |
| EP-2344505-A2 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | Abbott Laboratories (US) | 2011-07-20 | — | — | EP | disclosed |
| US-20110118231-A1 | MODULATORS OF 5-HT RECEPTORS AND METHODS OF USE THEREOF | ABBOTT LABORATORIES (US) | 2011-05-19 | — | — | US | disclosed |
| WO-2011008312-A2 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | ABBOTT LABORATORIES (US) | 2011-01-20 | — | — | WO | disclosed |
| US-20100249105-A1 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | ABBOTT LABORATORIES (US) | 2010-09-30 | — | — | US | disclosed |
| US-20100087471-A1 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | ABBOTT LABORATORIES (US) | 2010-04-08 | — | — | US | disclosed |
| WO-2010036998-A2 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | ABBOTT LABORATORIES (US) | 2010-04-01 | — | — | WO | disclosed |
| WO-2008120003-A1 | SUBSTITUTED PIPERIDINES FOR USE IN THE TREATMENT OF BACTERIAL INFECTIONS | ASTRAZENECA AB (SE) | 2008-10-09 | — | — | WO | 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 (4 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-20100249105-A1 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | IDO1, IDO2, TPH1 | TSHR 799/4885TP53 1079/4885SMN1; SMN2 3913/4885 |
| US-20110118231-A1 | MODULATORS OF 5-HT RECEPTORS AND METHODS OF USE THEREOF | HTR3A, HTR5A, HTR3C | TSHR 136/4885TP53 4403/4885SMN1; SMN2 4775/4885 |
| US-20180024144-A1 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | IDO1, IDO2, TPH1 | TSHR 799/4885TP53 1079/4885SMN1; SMN2 3913/4885 |
| US-20100087471-A1 | INDOLE AND INDOLINE DERIVATIVES AND METHODS OF USE THEREOF | IDO1, IDO2, TPH1 | TSHR 799/4885TP53 1079/4885SMN1; SMN2 3913/4885 |
“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.