Known targets — ChEMBL curated mechanism
MMP1MMP13MMP7MMP8polrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 7/20 | 0.59 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.59 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.56 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.53 |
| ▸ | LMNA | P02545 | 4/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.50 |
| ▸ | MEN1 | O00255 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.50 |
| ▸ | THRB | P10828 | 1/20 | 0.47 |
| ▸ | FAAH | O00519 | 2/20 | 0.39 |
| ▸ | CES2 | O00748 | 1/20 | 0.38 |
| ▸ | CES1 | P23141 | 1/20 | 0.38 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.37 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.37 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.36 |
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 SCHEMBL7616123 | 0.97 | TSHR (0.56) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Hexane SCHEMBL11862477 | 0.90 | SMN1; SMN2 (0.59) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Hexane SCHEMBL1233726 | 0.89 | SMN1; SMN2 (0.56) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Hexane SCHEMBL420466 | 0.89 | TSHR (0.71) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Hexane SCHEMBL9660285 | 0.89 | TSHR (0.71) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Alcohol SCHEMBL8019168 | 0.87 | TSHR (0.81) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Alcohol SCHEMBL15154032 | 0.87 | TSHR (0.81) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Butyl Chloride SCHEMBL28654870 | 0.86 | — | — | |
| Hexane SCHEMBL9425560 | 0.86 | SMN1; SMN2 (0.53) | TSHRALDH1A1TDP1SMN1; SMN2LMNA | |
| Heptane SCHEMBL1098325 | 0.86 | TSHR (0.59) | TSHRALDH1A1TDP1SMN1; SMN2LMNA |
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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20110257220-A1 | 3,11 b-cis-Dihydrotetrabenazine for the Treatment of Schizophrenia and Other Psychoses | CAMBRIDGE LABORATORIES (IRELAND) LIMITED (IE) | 2011-10-20 | — | — | US | disclosed |
| US-20110190333-A1 | DIHYDROTETRABENANZINE FOR THE TREATMENT OF ANXIETY | BIOVAIL LABORATORIES INTERNATIONAL (BARBADOS) S.R.L. (BB) | 2011-08-04 | — | — | US | disclosed |
| US-7956065-B2 | Pharmaceutical compounds | BIOVAIL LABORATORIES INTERNATIONAL (BARBADOS) S.R.L. (BB) | 2011-06-07 | — | — | US | disclosed |
| US-20110039877-A1 | USE OF 3, 11B-CIS-DIHYDROTETRABENAZINE IN THE TREATMENT OF MULTIPLE SCLEROSIS AND AUTOIMMUNE MYELITIS | BIOVAIL LABORATORIES INTERNATIONAL (BARBADOS) S.R.L. (BB) | 2011-02-17 | — | — | US | disclosed |
| US-7312347-B2 | Substituted optically active disphosphine compound | TAKASAGO INTERNATIONAL CORPORATION (JP) | 2007-12-25 | — | — | US | disclosed |
| US-20070073065-A1 | Substituted optically active disphosphine compound | TAKASAGO INTERNATIONAL CORPORATION (JP) | 2007-03-29 | — | — | US | disclosed |
| EP-1310487-B1 | PROCESSES FOR PREPARATION OF BICYCLIC COMPOUNDS AND INTERMEDIATES THEREFOR | DAIICHI SEIYAKU CO (JP) | 2007-01-03 | — | — | EP | disclosed |
| US-7074837-B2 | Processes for preparation of bicyclic compounds and intermediates therefor | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 2006-07-11 | — | — | US | disclosed |
| US-20050272797-A1 | Processes for preparation of bicyclic compounds and intermediates therefor | DAIICHI PHARMACEUTICAL CO., LTD. | 2005-12-08 | — | — | US | disclosed |
| US-20040019223-A1 | Processes for preparation of bicyclic compounds and intermediates therefor | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 2004-01-29 | — | — | US | disclosed |
| EP-0829473-B1 | PROCESSES FOR PREPARING CYCLIC COMPOUNDS | DAIICHI SEIYAKU CO (JP) | 2002-08-07 | — | — | EP | disclosed |
| EP-1148047-A2 | Processes for preparing cyclic compounds | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 2001-10-24 | — | — | EP | disclosed |
| US-6218548-B1 | (TRIARYLMETHYL)AMINOSPIROPYRROLES | DAIICHI PAHARMACEUTICAL CO., LTD. (JP) | 2001-04-17 | — | — | US | disclosed |
| US-6013806-A | ANTIBACTEIRAL | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 2000-01-11 | — | — | US | disclosed |
| US-5856518-A | Production process of cyclic compound | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 1999-01-05 | — | — | US | disclosed |
| EP-0829473-A1 | PROCESSES FOR PREPARING CYCLIC COMPOUNDS | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 1998-03-18 | — | — | EP | disclosed |
| EP-0273399-B1 | Optically active 2,3-dihydrobenzoaxine derivatives and process for preparing the same | DAIICHI SEIYAKU CO (JP) | 1994-08-17 | — | — | EP | disclosed |
| US-5004816-A | Aminopyrrole intermediates for fungicides | SUMITOMO CHEMICAL COMPANY, LIMITED (JP) | 1991-04-02 | — | — | US | disclosed |
| EP-0410446-A1 | (S)-5-hydroxydecanoic acid and its therapeutic composition | MOCHIDA PHARMACEUTICAL CO., LTD. (JP) | 1991-01-30 | — | — | EP | disclosed |
| US-4895944-A | BACTERICIDE OFLOXACIN | DAIICHI SEIYAKU COMPANY, LTD. (JP) | 1990-01-23 | — | — | US | 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 (6 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-20110257220-A1 | 3,11 b-cis-Dihydrotetrabenazine for the Treatment of Schizophrenia and Other Psychoses | SLC6A3, SLC6A11, GABBR1 | TSHR 1749/4885ALDH1A1 637/4885TDP1 2410/4885 |
| US-20070073065-A1 | Substituted optically active disphosphine compound | DHPS, DOHH, DHODH | TSHR 4237/4885ALDH1A1 277/4885TDP1 3874/4885 |
| US-20110039877-A1 | USE OF 3, 11B-CIS-DIHYDROTETRABENAZINE IN THE TREATMENT OF MULTIPLE SCLEROSIS AND AUTOIMMUNE MYELITIS | IL17A, HLA-DRB1, MYT1 | TSHR 2330/4885ALDH1A1 217/4885TDP1 3768/4885 |
| US-20040019223-A1 | Processes for preparation of bicyclic compounds and intermediates therefor | DCXR, CYP51A1, WEE1 | TSHR 4044/4885ALDH1A1 3657/4885TDP1 2971/4885 |
| US-20110190333-A1 | DIHYDROTETRABENANZINE FOR THE TREATMENT OF ANXIETY | HBZ, UGT2B17, HSD17B1 | TSHR 1574/4885ALDH1A1 49/4885TDP1 2788/4885 |
| US-20050272797-A1 | Processes for preparation of bicyclic compounds and intermediates therefor | DCXR, WEE1, CYP51A1 | TSHR 4000/4885ALDH1A1 3827/4885TDP1 3157/4885 |
“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.