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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADRA2A known ✓ | P08913 | 2/20 | 0.39 |
| ▸ | ADRA2B known ✓ | P18089 | 2/20 | 0.39 |
| ▸ | ADRA2C known ✓ | P18825 | 2/20 | 0.39 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.38 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.38 |
| ▸ | CA2 | P00918 | 3/20 | 0.46 |
| ▸ | LPL | P06858 | 3/20 | 0.46 |
| ▸ | LIPG | Q9Y5X9 | 3/20 | 0.46 |
| ▸ | ENPP2 | Q13822 | 5/20 | 0.37 |
| ▸ | CA1 | P00915 | 2/20 | 0.37 |
| ▸ | TSHR | P16473 | 1/20 | 0.36 |
| ▸ | ORAI1 | Q96D31 | 1/20 | 0.36 |
| ▸ | ORAI2 | Q96SN7 | 1/20 | 0.36 |
| ▸ | ORAI3 | Q9BRQ5 | 1/20 | 0.36 |
| ▸ | TRPV6 | Q9H1D0 | 1/20 | 0.36 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.34 |
| ▸ | ATM | Q13315 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL303268 | 1.00 | CA2 (0.46) | CA2LPLLIPGADRA2AADRA2B | |
| SCHEMBL116584 | 0.98 | CA2 (0.48) | CA2LPLLIPGADRA2AADRA2B | |
| SCHEMBL29580407 | 0.98 | CA2 (0.48) | CA2LPLLIPGADRA2AADRA2B | |
| SCHEMBL11895491 | 0.91 | CA2 (0.43) | CA2LPLLIPGADRA2AADRA2B | |
| Bicarbonate SCHEMBL28318080 | 0.86 | HDAC1 (0.41) | CA2LPLLIPGADRA2AADRA2B | |
| SCHEMBL22164687 | 0.83 | CA2 (0.38) | CA2LPLLIPGENPP2CA1 | |
| SCHEMBL19562410 | 0.83 | ENPP2 (0.52) | CA2LPLLIPGADRA2AADRA2B | |
| SCHEMBL26792877 | 0.82 | ADRA2A (0.39) | CA2LPLLIPGADRA2AADRA2B | |
| SCHEMBL23331494 | 0.81 | CA2 (0.48) | CA2LPLLIPGADRA2AADRA2B | |
| SCHEMBL29951520 | 0.80 | ADRA2A (0.38) | CA2LPLLIPGADRA2AADRA2B |
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 |
|---|---|---|---|---|---|---|---|
| US-20220340893-A1 | BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES | NUEVOLUTION A/S (DK) | 2022-10-27 | — | — | US | disclosed |