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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.53 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.53 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.53 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.48 |
| ▸ | P2RX2 | Q9UBL9 | 2/20 | 0.53 |
| ▸ | ACP1 | P24666 | 1/20 | 0.53 |
| ▸ | P2RX1 | P51575 | 1/20 | 0.53 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.48 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.48 |
| ▸ | LMNA | P02545 | 3/20 | 0.48 |
| ▸ | HPGD | P15428 | 2/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.48 |
| ▸ | AOX1 | Q06278 | 1/20 | 0.48 |
| ▸ | TRIM24 | O15164 | 1/20 | 0.47 |
| ▸ | TRIM33 | Q9UPN9 | 1/20 | 0.47 |
| ▸ | ERN1 | O75460 | 2/20 | 0.37 |
| ▸ | PDXK | O00764 | 1/20 | 0.35 |
| ▸ | PNPO | Q9NVS9 | 1/20 | 0.35 |
| ▸ | P2RX7 | Q99572 | 2/20 | 0.32 |
| ▸ | YWHAG | P61981 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL29016467 | 0.90 | ESR1 (0.55) | P2RX2ESR1PTGS1ACP1PDE4A | |
| SCHEMBL29711865 | 0.84 | ESR1 (0.52) | P2RX2ESR1PTGS1ACP1PDE4A | |
| SCHEMBL28726252 | 0.84 | ESR1 (0.52) | P2RX2ESR1PTGS1ACP1PDE4A | |
| SCHEMBL16171283 | 0.74 | ESR1 (0.82) | P2RX2ESR1PTGS1ACP1PDE4A | |
| Pyridoxal SCHEMBL1065056 | 0.72 | KDM4E (0.85) | P2RX2ESR1PTGS1ACP1PDE4A | |
| Pyridoxal Phosphate Anhydrous SCHEMBL29392551 | 0.71 | P2RX2 (0.97) | P2RX2ESR1PTGS1ACP1PDE4A | |
| Pyridoxal Phosphate Anhydrous SCHEMBL827100 | 0.71 | P2RX2 (0.97) | P2RX2ESR1PTGS1ACP1PDE4A | |
| SCHEMBL8265770 | 0.70 | KDM4E (0.62) | P2RX2ESR1PTGS1ACP1PDE4A | |
| Pyridoxal SCHEMBL9559097 | 0.70 | KDM4E (0.88) | P2RX2ESR1PTGS1ACP1PDE4A | |
| SCHEMBL9274513 | 0.70 | ESR1 (0.68) | P2RX2ESR1PTGS1ACP1PDE4A |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-116368131-B | Novel Smad3 protein degradation agent and application thereof | 和径医药科技（上海）有限公司 | 2024-09-20 | — | — | CN | disclosed |
| CN-116368131-A | Novel Smad3 protein degradation agent and application thereof | 和径医药科技（上海）有限公司 | 2023-06-30 | — | — | CN | disclosed |
| CN-116253724-A | Novel Smad3 protein degradation agent and application thereof | 和径医药科技（上海）有限公司 | 2023-06-13 | — | — | CN | disclosed |