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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.34 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 5/20 | 0.52 |
| ▸ | HPGD | P15428 | 4/20 | 0.52 |
| ▸ | POLB | P06746 | 2/20 | 0.41 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.41 |
| ▸ | ATM | Q13315 | 1/20 | 0.41 |
| ▸ | NPC1 | O15118 | 4/20 | 0.41 |
| ▸ | RAB9A | P51151 | 4/20 | 0.41 |
| ▸ | LMNA | P02545 | 1/20 | 0.41 |
| ▸ | MAPT | P10636 | 6/20 | 0.40 |
| ▸ | HTT | P42858 | 1/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.36 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.36 |
| ▸ | TSHR | P16473 | 1/20 | 0.35 |
| ▸ | GPR3 | P46089 | 1/20 | 0.35 |
| ▸ | STAT1 | P42224 | 1/20 | 0.34 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.33 |
| ▸ | GLA | P06280 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL103176 | 0.97 | KDM4E (0.55) | KDM4EHPGDPOLBMAPK1ATM | |
| Ammonia Solution, Strong SCHEMBL2472975 | 0.94 | KDM4E (0.52) | KDM4EHPGDPOLBMAPK1ATM | |
| SCHEMBL28636611 | 0.87 | KDM4E (0.46) | KDM4EHPGDPOLBMAPK1ATM | |
| Phosphoric Acid SCHEMBL3486089 | 0.85 | KDM4E (0.44) | KDM4EHPGDPOLBMAPK1ATM | |
| Benzophenone SCHEMBL8429418 | 0.79 | ALDH1A1 (0.58) | KDM4EHPGDATMNPC1RAB9A | |
| SCHEMBL11759680 | 0.73 | ALOX5 (0.42) | KDM4EHPGDNPC1RAB9ALMNA | |
| SCHEMBL31031292 | 0.71 | KDM4E (0.52) | KDM4EHPGDPOLBMAPK1ATM | |
| SCHEMBL28499703 | 0.71 | ACHE (0.52) | KDM4EHPGDPOLBNPC1RAB9A | |
| SCHEMBL12196763 | 0.70 | KDM4E (0.52) | KDM4EHPGDPOLBMAPK1ATM | |
| SCHEMBL31223179 | 0.69 | RAB9A (0.39) | MAPK1ATMNPC1RAB9ALMNA |
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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102161656-B | Aspartic acid-specific caspase inhibitors and uses thereof | VERTEX PHARMA | 2013-02-20 | — | — | CN | disclosed |
| CN-102161656-A | Caspase inhibitors and uses thereof | VERTEX PHARMA | 2011-08-24 | — | — | CN | disclosed |
| CN-1942466-B | Caspase inhibitors and uses thereof | VERTEX PHARMA CO LTD | 2011-02-23 | — | — | CN | disclosed |
| EP-2270004-A1 | Caspase inhibitors and uses thereof | Vertex Pharmceuticals Incorporated (US) | 2011-01-05 | — | — | EP | disclosed |
| US-20100105914-A1 | CASPASE INHIBITORS AND USES THEREOF | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2010-04-29 | — | — | US | disclosed |
| US-7652153-B2 | Use in controlling apoptosis, as antiinflammatory agents, in treating autoimmune disease, as antiischemic agents, in treating cardiovascular disorders; for example, (S,S)-3-[2-(3-Acetylamino-2-oxo-2H-pyridin-1-yl)-butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic acid | VERTEX PHARMACEUTICALS INCORPORATED | 2010-01-26 | — | — | US | disclosed |
| CN-1942466-A | Caspase inhibitors and uses thereof | VERTEX PHARMA (US) | 2007-04-04 | — | — | CN | disclosed |
| EP-1718639-A2 | CASPASE INHIBITORS AND USES THEREOF | Vertex Pharmaceuticals Incorporated (US) | 2006-11-08 | — | — | EP | disclosed |
| CN-1845740-A | Piperazine derivatives for the treatment of HIV infections | PFIZER (US) | 2006-10-11 | — | — | CN | disclosed |
| US-20050233979-A1 | Caspase inhibitors and uses thereof | VERTEX PHARMACEUTICALS INCORPORATED | 2005-10-20 | — | — | US | disclosed |
| EP-0937710-A1 | Method for producing an optically active phenylpropionic acid derivative | Ajinomoto Co., Inc. (JP) | 1999-08-25 | — | — | EP | disclosed |
| EP-0547031-B1 | N-protected-(S)-isoserine compounds | SCHERING CORP (US) | 1997-04-23 | — | — | EP | disclosed |
| US-5539121-A | 2-formylmercaptobenzothiazole | SCHERING CORPORATION (US) | 1996-07-23 | — | — | US | disclosed |
| US-5442047-A | Process for preparing isepamicin | SCHERING CORPORATION (US) | 1995-08-15 | — | — | US | disclosed |
| EP-0405820-B1 | Improved process for preparing isepamicin | SCHERING CORP (US) | 1994-04-13 | — | — | EP | disclosed |
| EP-0547031-A1 | N-protected-(S)-isoserine compounds | SCHERING CORPORATION (US) | 1993-06-16 | — | — | EP | disclosed |
| EP-0478707-A1 | IMPROVED PROCESS FOR PREPARING ISEPAMICIN | SCHERING CORPORATION (US) | 1992-04-08 | — | — | EP | disclosed |
| EP-0405820-A2 | Improved process for preparing isepamicin | SCHERING CORPORATION (US) | 1991-01-02 | — | — | EP | disclosed |
| WO-1990015810-A2 | IMPROVED PROCESS FOR PREPARING ISEPAMICIN | SCHERING CORPORATION (US) | 1990-12-27 | — | — | WO | disclosed |
| EP-0108994-A1 | Process for preparation of optically active (4R)-substituted monocyclic beta-lactam compounds | KANEGAFUCHI KAGAKU KOGYO KABUSHIKI KAISHA (JP) | 1984-05-23 | — | — | EP | 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-20100105914-A1 | CASPASE INHIBITORS AND USES THEREOF | CASP1, CASP5, CASP3 | MEN1 2923/4885ACHE 2277/4885KDM4E 1279/4885 |
| US-20050233979-A1 | Caspase inhibitors and uses thereof | CASP1, CASP5, CASP3 | MEN1 2871/4885ACHE 1718/4885KDM4E 1131/4885 |
“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.