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 | 2/20 | 0.40 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.34 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.33 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 7/20 | 0.46 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.46 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.46 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.40 |
| ▸ | LMNA | P02545 | 3/20 | 0.39 |
| ▸ | CES2 | O00748 | 1/20 | 0.39 |
| ▸ | CES1 | P23141 | 1/20 | 0.39 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.37 |
| ▸ | RECQL | P46063 | 1/20 | 0.37 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.36 |
| ▸ | TSHR | P16473 | 1/20 | 0.36 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.35 |
| ▸ | PKM | P14618 | 2/20 | 0.34 |
| ▸ | HTT | P42858 | 2/20 | 0.34 |
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 SCHEMBL6654902 | 1.00 | ALDH1A1 (0.46) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| Water SCHEMBL3111618 | 1.00 | ALDH1A1 (0.46) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| SCHEMBL64753 | 0.97 | ALDH1A1 (0.48) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| Water SCHEMBL20269756 | 0.97 | ALDH1A1 (0.48) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| Water SCHEMBL4901432 | 0.97 | ALDH1A1 (0.48) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| SCHEMBL50106 | 0.95 | ALDH1A1 (0.50) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| SCHEMBL3221994 | 0.95 | ALDH1A1 (0.50) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| SCHEMBL2798687 | 0.95 | ALDH1A1 (0.50) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| SCHEMBL1022295 | 0.92 | ALDH1A1 (0.48) | ALDH1A1CYP3A4CYP2C9TDP1ACHE | |
| SCHEMBL10840131 | 0.92 | ALDH1A1 (0.48) | ALDH1A1CYP3A4CYP2C9TDP1ACHE |
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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| JP-58052267-A | — | — | None | — | — | JP | disclosed |
| US-20110003853-A1 | Metalloproteinase Inhibitors | ASTRAZENECA AB (SE) | 2011-01-06 | — | — | US | disclosed |
| US-7754750-B2 | a -5 substituted 1-H,3-H-imidazolidine-2,4-dione such as 5-(2-{[4-(4'-fluoro[1,1'-biphenyl]-4-yl)-1-piperazinyl]sulfonyl}ethyl)-2,4-imidazolidinedione; protease inhibitors, especially metalloelastase (MMP12) | ASTRAZENECA AB (SE) | 2010-07-13 | — | — | US | disclosed |
| US-7625934-B2 | Metalloproteinase inhibitors | ASTRAZENECA AB (SE) | 2009-12-01 | — | — | US | disclosed |
| US-20080306065-A1 | Metalloproteinase Inhibitors | ASTRAZENECA AB (SE) | 2008-12-11 | — | — | US | disclosed |
| US-7427631-B2 | especially as inhibitors of MMP12 | ASTRAZENECA AB (SE) | 2008-09-23 | — | — | US | disclosed |
| US-20080171882-A1 | Metalloproteinase Inhibitors | ASTRAZENECA AB (SE) | 2008-07-17 | — | — | US | disclosed |
| EP-1370556-B1 | METALLOPROTEINASE INHIBITORS | ASTRAZENECA AB (SE) | 2006-07-19 | — | — | EP | disclosed |
| EP-1676846-A2 | Hydantoin derivatives as MMP inhibitors | AstraZeneca AB (SE) | 2006-07-05 | — | — | EP | disclosed |
| US-20040147573-A1 | Metalloproteinase inhibitors | ASTRAZENECA AB (SE) | 2004-07-29 | — | — | US | disclosed |
| US-5480987-A | 2-substituted alkyl-3-carboxy carbapenems as antibiotics and a method of producing them | AMERICAN CYANAMID COMPANY (US) | 1996-01-02 | — | — | US | disclosed |
| US-5369102-A | B-lactamase inhibitors | AMERICAN CYANAMID COMPANY (US) | 1994-11-29 | — | — | US | disclosed |
| US-5306338-A | Powder of fluoride-releasing glass filler, accelerator to be mixed with liquid of dimethacrylate monomers, water soluble methacryloxyalkyl phosphate, photoinitiator, diluent | SANKIN KOGYO K.K. (JP) | 1994-04-26 | — | — | US | disclosed |
| EP-0509516-A2 | Dental restoration composition | SANKIN KOGYO KABUSHIKI KAISHA (JP) | 1992-10-21 | — | — | EP | disclosed |
| EP-0478874-A2 | Novel 2-substituted alkyl-3-carboxy carbapenems as antibiotics and a method of producing them | AMERICAN CYANAMID COMPANY (US) | 1992-04-08 | — | — | EP | disclosed |
| US-5068232-A | Bactericides | AMERICAN CYANAMID COMPANY (US) | 1991-11-26 | — | — | US | disclosed |
| JP-S5852267-A | PREPARATION OF UNSATURATED SULFONE | NISSAN CHEM IND LTD | 1983-03-28 | — | — | JP | disclosed |
| US-4288861-A | Three-dimensional systems | FORMIGRAPHIC ENGINE CORPORATION (US) | 1981-09-08 | — | — | US | disclosed |
| US-4199531-A | Intermediates for the production of quinones | TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) | 1980-04-22 | — | — | US | disclosed |
| US-4052244-A | ACRYLIC AND SACCHARIN COMPOUND, P-TOLUENESULFINATE | NATIONAL STARCH AND CHEMICAL CORPORATION (US) | 1977-10-04 | — | — | 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-20110003853-A1 | Metalloproteinase Inhibitors | MMP9, MMP12, MMP14 | ACHE 1168/4885MEN1 1464/4885HDAC1 94/4885 |
| US-20080306065-A1 | Metalloproteinase Inhibitors | MMP9, MMP12, MMP14 | ACHE 1168/4885MEN1 1464/4885HDAC1 94/4885 |
| US-20080171882-A1 | Metalloproteinase Inhibitors | MMP9, MMP12, MMP14 | ACHE 1168/4885MEN1 1464/4885HDAC1 94/4885 |
| US-20040147573-A1 | Metalloproteinase inhibitors | MMP12, MMP7, MMP10 | ACHE 472/4885MEN1 1957/4885HDAC1 56/4885 |
“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.