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 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA2 | P00918 | 1/20 | 0.37 |
| ▸ | TSHR | P16473 | 1/20 | 0.33 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL778397 | 0.97 | — | — | |
| Ethane SCHEMBL778001 | 0.94 | CA2 (0.37) | CA2TSHRTDP1ALDH1A1 | |
| Fluoride SCHEMBL18632005 | 0.94 | CA2 (0.37) | CA2TSHRTDP1ALDH1A1 | |
| Methane SCHEMBL778684 | 0.94 | CA2 (0.37) | CA2TSHRTDP1ALDH1A1 | |
| Ammonia Solution, Strong SCHEMBL3177534 | 0.94 | CA2 (0.37) | CA2TSHRTDP1ALDH1A1 | |
| SCHEMBL17456602 | 0.94 | CA2 (0.37) | CA2TSHRTDP1ALDH1A1 | |
| Ammonia Solution, Strong SCHEMBL10587587 | 0.91 | CA2 (0.35) | CA2TSHRTDP1ALDH1A1 | |
| Acetic Acid SCHEMBL28287123 | 0.88 | FFAR3 (0.39) | CA2TSHRTDP1ALDH1A1 | |
| Cyanide SCHEMBL28035763 | 0.88 | CA2 (0.33) | CA2TSHRTDP1 | |
| Urea SCHEMBL27577071 | 0.88 | LMNA (0.33) | CA2TSHRTDP1ALDH1A1 |
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-115124446-A | Purification method of di-tert-butyl peroxide | 常熟市滨江化工有限公司 | 2022-09-30 | — | — | CN | disclosed |
| CN-109020786-B | Resourceful treatment method of 2, 5-dimethyl-2, 5-bis (tert-butylperoxy) hexane mother liquor | 常熟市滨江化工有限公司 | 2022-03-25 | — | — | CN | disclosed |
| CN-109020786-B | Resourceful treatment method of 2, 5-dimethyl-2, 5-bis (tert-butylperoxy) hexane mother liquor | 常熟市滨江化工有限公司 | 2022-03-25 | — | — | CN | disclosed |
| CN-211725714-U | High-throughput micro-reaction equipment for preparing di-tert-butyl peroxide | 山东清创化工有限公司 | 2020-10-23 | — | — | CN | disclosed |