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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | JAK3 known ✓ | P52333 | 1/20 | 0.35 |
| ▸ | PGK1 | P00558 | 4/20 | 0.47 |
| ▸ | PGK2 | P07205 | 4/20 | 0.47 |
| ▸ | CES2 | O00748 | 1/20 | 0.45 |
| ▸ | ACP3 | P15309 | 2/20 | 0.38 |
| ▸ | P2RX1 | P51575 | 3/20 | 0.37 |
| ▸ | GAA | P10253 | 1/20 | 0.37 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | RXRA | P19793 | 1/20 | 0.36 |
| ▸ | RXRB | P28702 | 1/20 | 0.36 |
| ▸ | RXRG | P48443 | 1/20 | 0.36 |
| ▸ | CA12 | O43570 | 2/20 | 0.35 |
| ▸ | CA1 | P00915 | 2/20 | 0.35 |
| ▸ | MMP2 | P08253 | 2/20 | 0.35 |
| ▸ | RPS6KA3 | P51812 | 1/20 | 0.35 |
| ▸ | CA2 | P00918 | 1/20 | 0.34 |
| ▸ | CA4 | P22748 | 1/20 | 0.34 |
| ▸ | CA5A | P35218 | 1/20 | 0.34 |
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 | |
|---|---|---|---|---|
| SCHEMBL28875411 | 0.96 | PGK1 (0.50) | PGK1PGK2CES2ACP3P2RX1 | |
| SCHEMBL14114290 | 0.75 | PGK1 (0.73) | PGK1PGK2CES2ACP3P2RX1 | |
| Hydrochloric Acid SCHEMBL10915162 | 0.74 | PGK1 (0.71) | PGK1PGK2CES2ACP3P2RX1 | |
| SCHEMBL28333944 | 0.73 | GABRA1 (0.48) | PGK1PGK2RXRARXRBRXRG | |
| SCHEMBL4068683 | 0.73 | PGK1 (0.50) | PGK1PGK2CES2ACP3CA12 | |
| SCHEMBL12229774 | 0.70 | HMGCR (0.39) | PGK1PGK2CES2ACP3GAA | |
| SCHEMBL4152139 | 0.70 | PGK1 (0.39) | PGK1PGK2ACP3CA2CA4 | |
| SCHEMBL20379784 | 0.69 | CA2 (0.53) | PGK1PGK2MMP2CA2CA4 | |
| SCHEMBL440959 | 0.69 | CES2 (0.58) | CES2MAPTRXRARXRBRXRG | |
| SCHEMBL25222128 | 0.68 | INPPL1 (0.60) | PGK1PGK2CES2ACP3 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110359097-B | Method for obtaining On-DNA aromatic hydrocarbon compound through Suzuki coupling reaction in construction of DNA coding compound library | 上海药明康德新药开发有限公司 | 2022-09-20 | — | — | CN | claimed |
| CN-110331447-B | Method for preparing On-DNA aryl alkyne compound in construction of DNA coding compound library | 上海药明康德新药开发有限公司 | 2022-05-27 | — | — | CN | claimed |
| CN-110079867-B | On-DNA wittig reaction method in DNA coding compound library and prepared On-DNA olefin compound | 上海药明康德新药开发有限公司 | 2022-01-04 | — | — | CN | claimed |
| CN-110359097-B | Method for obtaining On-DNA aromatic hydrocarbon compound through Suzuki coupling reaction in construction of DNA coding compound library | 上海药明康德新药开发有限公司 | 2022-09-20 | — | — | CN | disclosed |
| CN-110041390-B | Method for synthesizing On-DNA 1,2, 3-triazole compound in DNA coding compound library | 上海药明康德新药开发有限公司 | 2022-05-27 | — | — | CN | disclosed |
| CN-110331447-B | Method for preparing On-DNA aryl alkyne compound in construction of DNA coding compound library | 上海药明康德新药开发有限公司 | 2022-05-27 | — | — | CN | disclosed |