Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 1)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PTPN1 | P18031 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL4434601 | 1.00 | PTPN1 (0.31) | PTPN1 | |
| SCHEMBL978332 | 0.99 | PTPN1 (0.32) | PTPN1 | |
| SCHEMBL3401588 | 0.99 | PTPN1 (0.32) | PTPN1 | |
| SCHEMBL4300408 | 0.86 | PTPN1 (0.31) | PTPN1 | |
| SCHEMBL976693 | 0.86 | PTPN1 (0.31) | PTPN1 | |
| Water SCHEMBL980662 | 0.83 | HRH3 (0.38) | PTPN1 | |
| SCHEMBL30122153 | 0.81 | PTPN1 (0.32) | PTPN1 | |
| SCHEMBL4300391 | 0.78 | LMNA (0.38) | — | |
| SCHEMBL977047 | 0.78 | LMNA (0.38) | — | |
| SCHEMBL17975545 | 0.77 | PTPN1 (0.32) | PTPN1 |
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 14 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2250148-B1 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XENOPORT INC (US) | 2016-08-17 | — | — | EP | claimed |
| US-8258179-B2 | Crystalline form of a (3S)-aminomethyl-5-methyl-hexanoic acid prodrug and methods of use | XENOPORT, INC. (US) | 2012-09-04 | — | — | US | claimed |
| EP-2250148-A2 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XenoPort, Inc. (US) | 2010-11-17 | — | — | EP | claimed |
| US-20090215809-A1 | CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE | XENOPORT, INC. (US) | 2009-08-27 | — | — | US | claimed |
| WO-2009094563-A2 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-B-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XENOPORT, INC. (US) | 2009-07-30 | — | — | WO | claimed |
| EP-2250148-B1 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XENOPORT INC (US) | 2016-08-17 | — | — | EP | disclosed |
| US-8258179-B2 | Crystalline form of a (3S)-aminomethyl-5-methyl-hexanoic acid prodrug and methods of use | XENOPORT, INC. (US) | 2012-09-04 | — | — | US | disclosed |
| US-20110224295-A1 | CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE | XENOPORT, INC. (US) | 2011-09-15 | — | — | US | disclosed |
| US-7872046-B2 | Crystalline form of a (3S)-aminomethyl-5-methyl-hexanoic acid prodrug and methods of use | XENOPORT, INC. (US) | 2011-01-18 | — | — | US | disclosed |
| EP-2250148-A2 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XenoPort, Inc. (US) | 2010-11-17 | — | — | EP | disclosed |
| US-20090215809-A1 | CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE | XENOPORT, INC. (US) | 2009-08-27 | — | — | US | disclosed |
| WO-2009094563-A2 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-B-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XENOPORT, INC. (US) | 2009-07-30 | — | — | WO | disclosed |
| US-20090192222-A1 | MESOPHASIC FORMS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUGS AND METHODS OF USE | XENOPORT, INC. (US) | 2009-07-30 | — | — | US | disclosed |
| US-20090118365-A1 | Use of Prodrugs of GABA B Agonists for Treating Neuropathic and Musculoskeletal Pain | XENOPORT, INC (US) | 2009-05-07 | — | — | 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 (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-20090118365-A1 | Use of Prodrugs of GABA B Agonists for Treating Neuropathic and Musculoskeletal Pain | GABBR1, GABBR2, GABRB2 | PTPN1 2620/4885 |
| US-20110224295-A1 | CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE | HEXA, ADSL, CYP2S1 | PTPN1 2392/4885 |
| US-20090215809-A1 | CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE | HEXA, ADSL, CYP2S1 | PTPN1 2392/4885 |
| US-20090192222-A1 | MESOPHASIC FORMS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUGS AND METHODS OF USE | SI, ACMSD, HMBS | PTPN1 1899/4885 |
“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.