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 | |
|---|---|---|---|---|
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.41 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.41 |
| ▸ | ADRB3 known ✓ | P13945 | 1/20 | 0.41 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.38 |
| ▸ | OPRD1 known ✓ | P41143 | 1/20 | 0.38 |
| ▸ | OPRK1 known ✓ | P41145 | 1/20 | 0.38 |
| ▸ | PARP2 known ✓ | Q9UGN5 | 1/20 | 0.38 |
| ▸ | HTR6 known ✓ | P50406 | 1/20 | 0.35 |
| ▸ | KIT known ✓ | P10721 | 1/20 | 0.35 |
| ▸ | PARP15 | Q460N3 | 3/20 | 0.40 |
| ▸ | PARP10 | Q53GL7 | 3/20 | 0.40 |
| ▸ | CTSS | P25774 | 2/20 | 0.36 |
| ▸ | CTSK | P43235 | 1/20 | 0.36 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.36 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.36 |
| ▸ | ATM | Q13315 | 1/20 | 0.36 |
| ▸ | TNF | P01375 | 1/20 | 0.35 |
| ▸ | DDR1 | Q08345 | 1/20 | 0.35 |
| ▸ | MAPK11 | Q15759 | 1/20 | 0.35 |
| ▸ | MAPK14 | Q16539 | 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 SCHEMBL4673066 | 1.00 | ADRB2 (0.41) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4670081 | 0.99 | ADRB2 (0.42) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4670057 | 0.98 | PARP15 (0.42) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL6301319 | 0.96 | PARP10 (0.41) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4670624 | 0.95 | PARP15 (0.40) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4670091 | 0.94 | PARP15 (0.41) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4670046 | 0.93 | PARP10 (0.40) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4670468 | 0.93 | PARP15 (0.42) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4677832 | 0.92 | PARP15 (0.43) | ADRB2ADRB1ADRB3PARP15PARP10 | |
| SCHEMBL4670421 | 0.91 | PARP10 (0.42) | ADRB2ADRB1ADRB3PARP15PARP10 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1054881-B1 | NOVEL SULFONAMIDE SUBSTITUTED CHROMAN DERIVATIVES USEFUL AS BETA-3 ADRENORECEPTOR AGONISTS | BAYER CORP (US) | 2008-07-30 | — | — | EP | disclosed |
| US-6903218-B2 | Sulfonamide substituted chroman derivatives | BAYER PHARMACEUTICALS CORPORATION (US) | 2005-06-07 | — | — | US | disclosed |
| US-20040072843-A1 | Novel sulfonamide substituted chroman derivatives useful as beta 3 adrenoreceptor agonists | LADOUCEUR GAETAN H (US) | 2004-04-15 | — | — | US | disclosed |
| US-20030073839-A1 | Compounds useful for preparation of Beta-3 adrenoreceptor agonist | BAYER PHARMACEUTICALS CORPORATION | 2003-04-17 | — | — | US | disclosed |
| US-6051586-A | HYPOGLYCEMIC AGENTS; ANTIDIABETIC AGENTS | BAYER CORPORATION (US) | 2000-04-18 | — | — | 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 (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-20040072843-A1 | Novel sulfonamide substituted chroman derivatives useful as beta 3 adrenoreceptor agonists | ADRB3, ADRB2, ADRB1 | ADRB2 2/4885ADRB1 3/4885ADRB3 1/4885 |
| US-20030073839-A1 | Compounds useful for preparation of Beta-3 adrenoreceptor agonist | ADRB3, ADRB2, ADRB1 | ADRB2 2/4885ADRB1 3/4885ADRB3 1/4885 |
“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.