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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.47 |
| ▸ | ITGB3 known ✓ | P05106 | 1/20 | 0.47 |
| ▸ | ITGA2B known ✓ | P08514 | 1/20 | 0.47 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.47 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.47 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.46 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 1/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 10/20 | 0.61 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.61 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.48 |
| ▸ | KDM4E | B2RXH2 | 7/20 | 0.47 |
| ▸ | HPGD | P15428 | 7/20 | 0.47 |
| ▸ | HSD17B10 | Q99714 | 6/20 | 0.47 |
| ▸ | HMGB1 | P09429 | 2/20 | 0.47 |
| ▸ | NAPRT | Q6XQN6 | 2/20 | 0.47 |
| ▸ | TSHR | P16473 | 1/20 | 0.47 |
| ▸ | GGT1 | P19440 | 1/20 | 0.47 |
| ▸ | BLM | P54132 | 1/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.47 |
| ▸ | CA12 | O43570 | 2/20 | 0.46 |
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 SCHEMBL4303934 | 0.98 | ALDH1A1 (0.64) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL1115165 | 0.98 | ALDH1A1 (0.64) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| SCHEMBL28144980 | 0.98 | ALDH1A1 (0.64) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL10792720 | 0.98 | ALDH1A1 (0.64) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL27797324 | 0.96 | ALDH1A1 (0.61) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL2197935 | 0.96 | ALDH1A1 (0.61) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL8643839 | 0.96 | ALDH1A1 (0.61) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL951511 | 0.96 | ALDH1A1 (0.61) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL27370626 | 0.96 | ALDH1A1 (0.61) | ALDH1A1ALOX15AKR1C3KDM4EHPGD | |
| Water SCHEMBL7473392 | 0.96 | ALDH1A1 (0.61) | ALDH1A1ALOX15AKR1C3KDM4EHPGD |
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-0464107-A4 | CONTROLLED RELEASE OF DESIRED PRODUCT THROUGH THE CONTROLLED REACTION OF PRECURSOR | — | 1992-06-03 | — | — | EP | disclosed |
| EP-0464107-A1 | CONTROLLED RELEASE OF DESIRED PRODUCT THROUGH THE CONTROLLED REACTION OF PRECURSOR | LIM TECHNOLOGY LABORATORIES, INC. (US) | 1992-01-08 | — | — | EP | disclosed |
| WO-1990011248-A1 | CONTROLLED RELEASE OF DESIRED PRODUCT THROUGH THE CONTROLLED REACTION OF PRECURSOR | LIM TECHNOLOGY LABORATORIES, INC. (US) | 1990-10-04 | — | — | WO | disclosed |