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 | |
|---|---|---|---|---|
| ▸ | SCN4A known ✓ | P35499 | 3/20 | 0.32 |
| ▸ | SCN1A known ✓ | P35498 | 2/20 | 0.32 |
| ▸ | SCN5A known ✓ | Q14524 | 2/20 | 0.32 |
| ▸ | SCN9A known ✓ | Q15858 | 2/20 | 0.32 |
| ▸ | KCNK3 known ✓ | O14649 | 1/20 | 0.32 |
| ▸ | CACNA1F known ✓ | O60840 | 1/20 | 0.32 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.32 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.32 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.32 |
| ▸ | SCN7A known ✓ | Q01118 | 1/20 | 0.32 |
| ▸ | CACNA1D known ✓ | Q01668 | 1/20 | 0.32 |
| ▸ | CACNA1S known ✓ | Q13698 | 1/20 | 0.32 |
| ▸ | CACNA1C known ✓ | Q13936 | 1/20 | 0.32 |
| ▸ | SCN2A known ✓ | Q99250 | 1/20 | 0.32 |
| ▸ | SCN3A known ✓ | Q9NY46 | 1/20 | 0.32 |
| ▸ | SCN11A known ✓ | Q9UI33 | 1/20 | 0.32 |
| ▸ | SCN8A known ✓ | Q9UQD0 | 1/20 | 0.32 |
| ▸ | SCN10A known ✓ | Q9Y5Y9 | 1/20 | 0.32 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.35 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| SCHEMBL12695269 | 0.97 | ALDH1A1 (0.37) | ALDH1A1HSD17B10SCN4ATSHRLMNA | |
| SCHEMBL12269417 | 0.97 | ALDH1A1 (0.37) | ALDH1A1HSD17B10SCN4ATSHRLMNA | |
| SCHEMBL194541 | 0.94 | ALDH1A1 (0.39) | ALDH1A1HSD17B10SCN4ATSHRLMNA | |
| SCHEMBL12328509 | 0.89 | ALDH1A1 (0.35) | ALDH1A1HSD17B10SCN4ATSHRLMNA | |
| SCHEMBL9291335 | 0.87 | ALDH1A1 (0.36) | ALDH1A1HSD17B10CYP3A4 | |
| SCHEMBL16106614 | 0.87 | CA2 (0.36) | ALDH1A1HSD17B10 | |
| SCHEMBL13385607 | 0.87 | CA2 (0.36) | ALDH1A1HSD17B10 | |
| SCHEMBL19229575 | 0.87 | HSD17B10 (0.52) | ALDH1A1HSD17B10CYP3A4 | |
| SCHEMBL19771000 | 0.87 | CA2 (0.36) | ALDH1A1HSD17B10 | |
| SCHEMBL16452813 | 0.86 | ALDH1A1 (0.36) | ALDH1A1HSD17B10SCN4ATSHRLMNA |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108779248-B | Benzylated Mannich base curatives, compositions, and methods | 赢创运营有限公司 | 2021-08-13 | — | — | CN | disclosed |