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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MMP1 known ✓ | P03956 | 1/20 | 0.47 |
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.47 |
| ▸ | MMP13 known ✓ | P45452 | 1/20 | 0.47 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.44 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.41 |
| ▸ | CA1 | P00915 | 1/20 | 0.47 |
| ▸ | CA2 | P00918 | 1/20 | 0.47 |
| ▸ | MMP2 | P08253 | 1/20 | 0.47 |
| ▸ | MMP9 | P14780 | 1/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.42 |
| ▸ | F2 | P00734 | 1/20 | 0.42 |
| ▸ | PRSS1 | P07477 | 1/20 | 0.42 |
| ▸ | PRSS2 | P07478 | 1/20 | 0.42 |
| ▸ | PRSS3 | P35030 | 1/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.41 |
| ▸ | PKM | P14618 | 1/20 | 0.41 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.41 |
| ▸ | NPY5R | Q15761 | 3/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.40 |
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 SCHEMBL23779407 | 1.00 | CA1 (0.47) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL23779403 | 0.99 | CA1 (0.48) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL23779401 | 0.99 | CA1 (0.48) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL14990725 | 0.95 | CA1 (0.49) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL14990726 | 0.95 | CA1 (0.49) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL20139870 | 0.82 | CA1 (0.47) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL20139873 | 0.82 | CA1 (0.47) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL29932987 | 0.82 | CA1 (0.47) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL14990815 | 0.81 | CA1 (0.59) | CA1CA2MMP1MMP2MMP9 | |
| SCHEMBL23779402 | 0.81 | CA1 (0.59) | CA1CA2MMP1MMP2MMP9 |
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-12286417-B2 | 1,4-diazocane compound or salt thereof | D. WESTERN THERAPEUTICS INSTITUTE, INC. (JP) | 2025-04-29 | — | — | US | disclosed |
| US-20210371396-A1 | 1,4-DIAZOCANE COMPOUND OR SALT THEREOF | D. WESTERN THERAPEUTICS INSTITUTE, INC. (JP) | 2021-12-02 | — | — | US | disclosed |
| EP-3875449-A1 | 1,4-DIAZOCANE COMPOUND OR SALT THEREOF | D. Western Therapeutics Institute, Inc. (JP) | 2021-09-08 | — | — | EP | disclosed |
| CN-113166044-A | 1, 4-diazacyclooctane compounds or salts thereof | 株式会社D.西医疗法研究所 | 2021-07-23 | — | — | CN | 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 (2 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-12286417-B2 | 1,4-diazocane compound or salt thereof | SULT1E1, SULT1A1, SULT2A1 | MMP1 3549/4885MMP8 1381/4885MMP13 4719/4885 |
| US-20210371396-A1 | 1,4-DIAZOCANE COMPOUND OR SALT THEREOF | SULT1E1, SULT1A1, SULT2A1 | MMP1 3549/4885MMP8 1381/4885MMP13 4719/4885 |
“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.