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 | |
|---|---|---|---|---|
| ▸ | PTGS2 known ✓ | P35354 | 12/20 | 0.61 |
| ▸ | PTGS1 known ✓ | P23219 | 8/20 | 0.57 |
| ▸ | CXCR1 known ✓ | P25024 | 2/20 | 0.57 |
| ▸ | CXCR2 known ✓ | P25025 | 2/20 | 0.57 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.57 |
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.57 |
| ▸ | ADRB3 known ✓ | P13945 | 1/20 | 0.57 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.57 |
| ▸ | AKR1C3 | P42330 | 8/20 | 0.57 |
| ▸ | AKR1C2 | P52895 | 7/20 | 0.57 |
| ▸ | CYP2C9 | P11712 | 4/20 | 0.57 |
| ▸ | LMNA | P02545 | 3/20 | 0.57 |
| ▸ | SLC22A6 | Q4U2R8 | 2/20 | 0.57 |
| ▸ | TSHR | P16473 | 2/20 | 0.57 |
| ▸ | ALB | P02768 | 1/20 | 0.57 |
| ▸ | RARB | P10826 | 1/20 | 0.57 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.57 |
| ▸ | NR1I3 | Q14994 | 1/20 | 0.57 |
| ▸ | CXCL8 | P10145 | 1/20 | 0.57 |
| ▸ | BLM | P54132 | 1/20 | 0.57 |
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 | |
|---|---|---|---|---|
| SCHEMBL349312 | 0.98 | PTGS2 (0.63) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| SCHEMBL3093415 | 0.98 | PTGS2 (0.63) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| SCHEMBL597882 | 0.98 | PTGS2 (0.63) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| SCHEMBL18205083 | 0.95 | PTGS2 (0.61) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| Hydrochloric Acid SCHEMBL5846561 | 0.95 | PTGS2 (0.61) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| SCHEMBL22228509 | 0.91 | PTGS2 (0.68) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| Water SCHEMBL30850051 | 0.90 | PTGS2 (0.52) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| Formic Acid SCHEMBL30236894 | 0.90 | PTGS2 (0.55) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| SCHEMBL59197 | 0.88 | PTGS2 (0.74) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 | |
| Trifluoroacetic Acid SCHEMBL30237172 | 0.86 | AKR1C3 (0.57) | PTGS2PTGS1AKR1C3AKR1C2CYP2C9 |
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-113474349-B | Hydroxypyridooxazepine as NRF2 activator | 葛兰素史密斯克莱知识产权发展有限公司 | 2024-03-01 | — | — | CN | disclosed |