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 | 0.36 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.36 |
| ▸ | EGFR known ✓ | P00533 | 1/20 | 0.36 |
| ▸ | ERBB2 known ✓ | P04626 | 1/20 | 0.36 |
| ▸ | CA2 | P00918 | 6/20 | 0.45 |
| ▸ | CA9 | Q16790 | 4/20 | 0.45 |
| ▸ | CA1 | P00915 | 4/20 | 0.45 |
| ▸ | CA12 | O43570 | 1/20 | 0.45 |
| ▸ | CA7 | P43166 | 1/20 | 0.45 |
| ▸ | IDO1 | P14902 | 2/20 | 0.42 |
| ▸ | AGXT | P21549 | 2/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.38 |
| ▸ | MMP2 | P08253 | 1/20 | 0.36 |
| ▸ | MMP9 | P14780 | 1/20 | 0.36 |
| ▸ | MMP14 | P50281 | 1/20 | 0.36 |
| ▸ | ADAM17 | P78536 | 1/20 | 0.36 |
| ▸ | MAOB | P27338 | 4/20 | 0.36 |
| ▸ | APP | P05067 | 1/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.36 |
| ▸ | PKM | P14618 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL9860942 | 0.98 | CA2 (0.46) | CA2CA9CA1CA12CA7 | |
| SCHEMBL9861431 | 0.95 | CA2 (0.46) | CA2CA9CA1CA12CA7 | |
| SCHEMBL29003483 | 0.81 | CA2 (0.50) | CA2CA9CA1CA12CA7 | |
| SCHEMBL9861721 | 0.80 | KMT2A (0.49) | CA2CA9CA1CA12CA7 | |
| SCHEMBL10708908 | 0.79 | CA2 (0.57) | CA2CA9CA1CA12CA7 | |
| SCHEMBL10859327 | 0.78 | IDO1 (0.50) | CA2CA9CA1CA12CA7 | |
| SCHEMBL10855031 | 0.77 | IDO1 (0.47) | CA2CA9CA1CA12IDO1 | |
| SCHEMBL776380 | 0.77 | CA2 (0.52) | CA2CA9CA1CA12CA7 | |
| SCHEMBL9860983 | 0.76 | CA2 (0.59) | CA2CA9CA1AGXTKMT2A | |
| SCHEMBL7406291 | 0.76 | KMT2A (0.49) | CA2CA9CA1CA12CA7 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0150168-B1 | USE OF METAL SALTS OF THIOSULPHURIC -S-ESTERS AS RUBBER/METAL BONDING PROMOTERS | MONSANTO EUROPE S.A./N.V. (BE) | 1991-05-08 | — | — | EP | disclosed |
| US-4581297-A | STEEL BELTED RADIAL TIRES | MONSANTO EUROPE, S.A. (BE) | 1986-04-08 | — | — | US | disclosed |
| EP-0150168-A2 | Use of metal salts of thiosulphuric -S-esters as rubber/metal bonding promoters | MONSANTO EUROPE S.A./N.V. (BE) | 1985-07-31 | — | — | EP | disclosed |