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 | 4/20 | 0.48 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.42 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.42 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.42 |
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.42 |
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.57 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.57 |
| ▸ | KMT2A | Q03164 | 4/20 | 0.48 |
| ▸ | MAPT | P10636 | 2/20 | 0.48 |
| ▸ | POLB | P06746 | 1/20 | 0.48 |
| ▸ | NPC1 | O15118 | 1/20 | 0.48 |
| ▸ | RAB9A | P51151 | 1/20 | 0.48 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.46 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.46 |
| ▸ | LMNA | P02545 | 4/20 | 0.44 |
| ▸ | CES2 | O00748 | 1/20 | 0.44 |
| ▸ | CES1 | P23141 | 1/20 | 0.44 |
| ▸ | PGR | P06401 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| SCHEMBL50307 | 0.98 | ALDH1A1 (0.58) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| SCHEMBL5458566 | 0.98 | ALDH1A1 (0.58) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| Phosphine SCHEMBL25420177 | 0.97 | ALDH1A1 (0.57) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| SCHEMBL28214333 | 0.94 | ALDH1A1 (0.54) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| Benzophenone SCHEMBL11171148 | 0.94 | ALDH1A1 (0.54) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| Acetophenone SCHEMBL28088523 | 0.92 | ALDH1A1 (0.56) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| Phenol SCHEMBL28392086 | 0.92 | ALDH1A1 (0.53) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| Chloroacetic Acid SCHEMBL4785118 | 0.91 | ALDH1A1 (0.51) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| SCHEMBL20875152 | 0.91 | ALDH1A1 (0.51) | ALDH1A1CYP3A4MEN1KMT2AMAPT | |
| Benzoin SCHEMBL28298403 | 0.91 | LMNA (0.60) | ALDH1A1CYP3A4MEN1KMT2AMAPT |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105829922-B | Polymer composition and the method for manufacturing ophthalmic lens using the polymer composition | 依视路国际公司 | 2019-10-25 | — | — | CN | disclosed |
| CN-110178203-A | Cut film base material and cutting film | 三井—陶氏聚合化学株式会社 | 2019-08-27 | — | — | CN | disclosed |
| CN-104823087-B | Photocurable adhesive agent composition, polarization plates and its manufacture method, optical component and liquid crystal display device | 东亚合成株式会社 | 2018-01-12 | — | — | CN | disclosed |
| CN-105829922-A | Polymer Composition And Methods Using Said Polymer Composition To Manufacture Ophthalmic Lens | 埃西勒国际通用光学公司 | 2016-08-03 | — | — | CN | disclosed |