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 | |
|---|---|---|---|---|
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.37 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.33 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.33 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.52 |
| ▸ | MAPK1 | P28482 | 4/20 | 0.52 |
| ▸ | BACE1 | P56817 | 1/20 | 0.37 |
| ▸ | CRHBP | P24387 | 1/20 | 0.37 |
| ▸ | CRHR2 | Q13324 | 1/20 | 0.37 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.36 |
| ▸ | ANPEP | P15144 | 2/20 | 0.36 |
| ▸ | HPGD | P15428 | 1/20 | 0.36 |
| ▸ | BCL2L1 | Q07817 | 1/20 | 0.36 |
| ▸ | IL1RN | P18510 | 1/20 | 0.36 |
| ▸ | ERAP2 | Q6P179 | 1/20 | 0.36 |
| ▸ | ERAP1 | Q9NZ08 | 1/20 | 0.36 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.36 |
| ▸ | L3MBTL1 | Q9Y468 | 3/20 | 0.35 |
| ▸ | MAPT | P10636 | 2/20 | 0.33 |
| ▸ | RAB9A | P51151 | 2/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL1229278 | 0.98 | ALDH1A1 (0.54) | ALDH1A1MAPK1BACE1ALOX5CRHBP | |
| SCHEMBL30565749 | 0.98 | ALDH1A1 (0.54) | ALDH1A1MAPK1BACE1ALOX5CRHBP | |
| SCHEMBL25862086 | 0.87 | ALDH1A1 (0.57) | ALDH1A1MAPK1BACE1ALOX5CRHBP | |
| SCHEMBL7523268 | 0.86 | ALDH1A1 (0.54) | ALDH1A1MAPK1BACE1ALOX5CRHBP | |
| Water SCHEMBL2804005 | 0.81 | ALDH1A1 (0.65) | ALDH1A1MAPK1BACE1CRHBPCRHR2 | |
| Water SCHEMBL1067517 | 0.79 | ALDH1A1 (0.50) | ALDH1A1MAPK1BACE1ALOX5CRHBP | |
| SCHEMBL66940 | 0.79 | ALDH1A1 (0.50) | ALDH1A1MAPK1BACE1ALOX5CRHBP | |
| Water SCHEMBL28316584 | 0.79 | S100A4 (0.32) | — | |
| SCHEMBL1627501 | 0.78 | ALDH1A1 (0.68) | ALDH1A1MAPK1BACE1CRHBPCRHR2 | |
| SCHEMBL29356458 | 0.78 | ALDH1A1 (0.68) | ALDH1A1MAPK1BACE1CRHBPCRHR2 |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-10438782-B2 | Systems and methods for mass calibration | THERMO FINNIGAN LLC (US) | 2019-10-08 | — | — | US | disclosed |
| US-20190172692-A1 | OFFLINE MASS CALIBRATION | THERMO FINNIGAN LLC | 2019-06-06 | — | — | US | disclosed |
| US-10242850-B2 | Offline mass calibration | THERMO FINNIGAN LLC (US) | 2019-03-26 | — | — | US | disclosed |
| US-20160284527-A1 | OFFLINE MASS CALIBRATION | THERMO FINNIGAN LLC | 2016-09-29 | — | — | US | disclosed |
| EP-3073510-A1 | SYSTEMS AND METHODS FOR MASS CALIBRATION | Thermo Finnigan LLC (US) | 2016-09-28 | — | — | EP | disclosed |
| US-20100050469-A1 | MULTI-FUNCTION HEALTH CARE SELF-CLEANING SHOE MATERIAL | U-BOND INC. (WS) | 2010-03-04 | — | — | US | disclosed |
| EP-2130448-A1 | MULTI-FUNCTION HEALTH CARE SELF-CLEANING SHOE MATERIAL | Noveko Trading 2008 LLC (HU) | 2009-12-09 | — | — | EP | disclosed |