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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.32 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.50 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 3/20 | 0.42 |
| ▸ | SLC15A2 | Q16348 | 1/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.39 |
| ▸ | THPO | P40225 | 1/20 | 0.39 |
| ▸ | FFAR3 | O14843 | 1/20 | 0.39 |
| ▸ | LCK | P06239 | 1/20 | 0.39 |
| ▸ | FYN | P06241 | 1/20 | 0.39 |
| ▸ | MGAM | O43451 | 1/20 | 0.37 |
| ▸ | GAA | P10253 | 1/20 | 0.37 |
| ▸ | SI | P14410 | 1/20 | 0.37 |
| ▸ | MGAM2 | Q2M2H8 | 1/20 | 0.37 |
| ▸ | CA1 | P00915 | 2/20 | 0.36 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.36 |
| ▸ | BLM | P54132 | 1/20 | 0.36 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.36 |
| ▸ | OR51E2 | Q9H255 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL250987 | 1.00 | — | — | |
| Water SCHEMBL2731747 | 1.00 | ALDH1A1 (0.50) | ALDH1A1TDP1TRPA1LMNASLC15A2 | |
| Water SCHEMBL2501699 | 1.00 | — | — | |
| Water SCHEMBL2501638 | 1.00 | ALDH1A1 (0.50) | ALDH1A1TDP1TRPA1LMNASLC15A2 | |
| Water SCHEMBL2730640 | 1.00 | — | — | |
| Water SCHEMBL2731420 | 1.00 | ALDH1A1 (0.50) | ALDH1A1TDP1TRPA1LMNASLC15A2 | |
| Water SCHEMBL7926810 | 1.00 | ALDH1A1 (0.50) | ALDH1A1TDP1TRPA1LMNASLC15A2 | |
| Water SCHEMBL2497290 | 1.00 | ALDH1A1 (0.50) | ALDH1A1TDP1TRPA1LMNASLC15A2 | |
| Water SCHEMBL12807087 | 1.00 | ALDH1A1 (0.50) | ALDH1A1TDP1TRPA1LMNASLC15A2 | |
| Water SCHEMBL2501700 | 1.00 | — | — |
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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110041338-B | Bis-indole maleimide compound with anti-tumor activity and application thereof | 贵州省中国科学院天然产物化学重点实验室 | 2021-11-30 | — | — | CN | disclosed |
| CN-108743953-B | Dual brain tumor targeting lipid material and application thereof | 四川大学 | 2021-06-01 | — | — | CN | disclosed |
| CN-111166892-A | Biotin and cell-penetrating peptide co-mediated breast cancer targeted intelligent liposome material | 四川大学 | 2020-05-19 | — | — | CN | disclosed |
| CN-110522923-A | The matrix material of fructose and the co-modified dual-target triple negative breast cancer of RGD peptide | UNIV SICHUAN | 2019-12-03 | — | — | CN | disclosed |
| CN-110054660-A | A kind of preparation and application of the breast cancer targeting lipids material of fructose modification | 四川大学 | 2019-07-26 | — | — | CN | disclosed |
| CN-110041338-A | One kind double indoles maleic amide class compounds with anti-tumor activity and its application | 贵州省中国科学院天然产物化学重点实验室 | 2019-07-23 | — | — | CN | disclosed |
| CN-109364026-A | The preparation and application of the breast cancer targeting lipids material of biotin modification | 四川大学 | 2019-02-22 | — | — | CN | disclosed |
| US-20150057218-A1 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS INC (US) | 2015-02-26 | — | — | US | disclosed |
| US-8921369-B2 | Inhibitors of HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2014-12-30 | — | — | US | disclosed |
| US-8877707-B2 | Inhibitors of HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2014-11-04 | — | — | US | disclosed |
| US-20130203656-A1 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2013-08-08 | — | — | US | disclosed |
| EP-2373172-B1 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS INC (US) | 2013-07-17 | — | — | EP | disclosed |
| US-20130096101-A1 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2013-04-18 | — | — | US | disclosed |
| EP-2575866-A1 | INHIBITORS OF HCV NS5A | Presidio Pharmaceuticals, Inc. (US) | 2013-04-10 | — | — | EP | disclosed |
| WO-2010065674-A9 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2012-05-31 | — | — | WO | disclosed |
| US-20120122864-A1 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2012-05-17 | — | — | US | disclosed |
| WO-2011149856-A1 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2011-12-01 | — | — | WO | disclosed |
| EP-2373172-A1 | INHIBITORS OF HCV NS5A | Presidio Pharmaceuticals, Inc. (US) | 2011-10-12 | — | — | EP | disclosed |
| WO-2010065674-A1 | INHIBITORS OF HCV NS5A | PRESIDIO PHARMACEUTICALS, INC. (US) | 2010-06-10 | — | — | WO | disclosed |
| US-6143769-A | ENANTIOMORPH | KARL THOMAE GMBH (DE) | 2000-11-07 | — | — | 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-20130096101-A1 | INHIBITORS OF HCV NS5A | HAVCR2, MAVS, EIF2AK2 | ACHE 4816/4885ALDH1A1 3636/4885TDP1 4284/4885 |
| US-20120122864-A1 | INHIBITORS OF HCV NS5A | HAVCR2, MAVS, EIF2AK2 | ACHE 4805/4885ALDH1A1 3492/4885TDP1 4237/4885 |
| US-20150057218-A1 | INHIBITORS OF HCV NS5A | HAVCR2, MAVS, EIF2AK2 | ACHE 4805/4885ALDH1A1 3492/4885TDP1 4237/4885 |
| US-20130203656-A1 | INHIBITORS OF HCV NS5A | HAVCR2, MAVS, EIF2AK2 | ACHE 4805/4885ALDH1A1 3492/4885TDP1 4237/4885 |
“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.