Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.54 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.40 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.39 |
| ▸ | TSHR | P16473 | 7/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.47 |
| ▸ | LMNA | P02545 | 3/20 | 0.46 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.44 |
| ▸ | DNM1 | Q05193 | 5/20 | 0.42 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.41 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
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 SCHEMBL11026529 | 0.96 | TSHR (0.61) | TSHRTHRBALDH1A1LMNADNM1 | |
| Hexane SCHEMBL6695824 | 0.96 | TSHR (0.50) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL4325387 | 0.96 | TSHR (0.58) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL55152 | 0.96 | TSHR (0.58) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL3782949 | 0.96 | TSHR (0.58) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL4330650 | 0.96 | TSHR (0.58) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL9244722 | 0.96 | TSHR (0.58) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL4333874 | 0.96 | TSHR (0.58) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL9879436 | 0.96 | TSHR (0.58) | TSHRTHRBALDH1A1LMNATDP1 | |
| Hexane SCHEMBL15007841 | 0.93 | TSHR (0.47) | TSHRTHRBALDH1A1LMNATDP1 |
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 40 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20130078256-A1 | NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS | KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) | 2013-03-28 | — | — | US | disclosed |
| US-8334295-B2 | Pyrimidine derivatives as HIV reverse transcriptase inhibitors | KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) | 2012-12-18 | — | — | US | disclosed |
| US-20110184029-A1 | PYRIDONE DERIVATIVES AS NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS | KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) | 2011-07-28 | — | — | US | disclosed |
| US-20110076276-A1 | Novel HIV reverse transcriptase inhibitors | GILEAD SCIENCES, INC. (US) | 2011-03-31 | — | — | US | disclosed |
| EP-2167476-A2 | NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS | Korea Research Institute Of Chemical Technology (KR) | 2010-03-31 | — | — | EP | disclosed |
| WO-2010009047-A1 | PYRIDONE DERIVATIVES AS NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS | KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) | 2010-01-21 | — | — | WO | disclosed |
| WO-2009005674-A2 | NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS | GILEAD SCIENCES, INC. (US) | 2009-01-08 | — | — | WO | disclosed |
| CN-100396675-C | Prodrugs of proton pump inhibitors | PARTNERSHIP OF MICHAEL E GAST (US) | 2008-06-25 | — | — | CN | disclosed |
| US-6969711-B2 | Cyclic diamine compounds and medicine containing the same | KOWA COMPANY, LTD. (JP) | 2005-11-29 | — | — | US | disclosed |
| US-6828316-B2 | Antiallergens | KOWA CO., LTD. (JP) | 2004-12-07 | — | — | US | disclosed |
| US-RE33188-E | Peptides for assaying human parathyroid hormone | TOYO JOZO KABUSHIKI KAISHA (JP) | 1990-03-27 | — | — | US | disclosed |
| CN-86108176-A | Lankacidin derivatives and process for producing the same | — | 1987-10-21 | — | — | CN | disclosed |
| EP-0226896-A2 | Lankacidin derivatives and production thereof | Takeda Chemical Industries, Ltd. (JP) | 1987-07-01 | — | — | EP | disclosed |
| US-4510158-A | 2-Phenylindole derivatives, their use as complement inhibitors | STERLING DRUG INC. (US) | 1985-04-09 | — | — | US | disclosed |
| US-4409141-A | Peptides for assaying human parathyroid hormone | TOYO JOZO KABUSHIKI KAISHA (JP) | 1983-10-11 | — | — | US | disclosed |
| EP-0021150-B1 | PAROMOMYCIN DERIVATIVES, A PROCESS FOR THE PREPARATION THEREOF AND THERAPEUTICAL COMPOSITION CONTAINING THEM | FARMITALIA CARLO ERBA S.p.A. (IT) | 1983-05-18 | — | — | EP | disclosed |
| US-4337248-A | FOR TREATING AMOEBIC DYSENTERY | FARMITALIA CARLO ERBA S.P.A. (IT) | 1982-06-29 | — | — | US | disclosed |
| US-4320134-A | HYPOTENSIVE, ANTIASTHMATIC AND ANTIINFLAMMATORY AGENTS | ONO PHARMACEUTICAL CO., LTD. (JP) | 1982-03-16 | — | — | US | disclosed |
| EP-0021150-A1 | Paromomycin derivatives, a process for the preparation thereof and therapeutical composition containing them | FARMITALIA CARLO ERBA S.p.A. (IT) | 1981-01-07 | — | — | EP | disclosed |
| US-4181795-A | Daunosamine synthesis | PURDUE RESEARCH FOUNDATION (US) | 1980-01-01 | — | — | 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 (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-20110184029-A1 | PYRIDONE DERIVATIVES AS NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS | DPYD, TYMP, PNPO | THRB 2593/4885OPRM1 2999/4885MEN1 4410/4885 |
| US-20110076276-A1 | Novel HIV reverse transcriptase inhibitors | POLR2E, POLR1E, POLR2H | THRB 3409/4885OPRM1 3022/4885MEN1 4798/4885 |
| US-20130078256-A1 | NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS | POLR2E, POLR1E, POLR2H | THRB 3409/4885OPRM1 3022/4885MEN1 4798/4885 |
“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.