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 | 1/20 | 0.57 |
| ▸ | BCL2 | P10415 | 1/20 | 0.65 |
| ▸ | TP53 | P04637 | 1/20 | 0.56 |
| ▸ | AGXT | P21549 | 1/20 | 0.53 |
| ▸ | IDO1 | P14902 | 1/20 | 0.49 |
| ▸ | NISCH | Q9Y2I1 | 1/20 | 0.47 |
| ▸ | PRMT6 | Q96LA8 | 1/20 | 0.47 |
| ▸ | FGFR1 | P11362 | 1/20 | 0.45 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.45 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.45 |
| ▸ | AOC3 | Q16853 | 2/20 | 0.45 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.45 |
| ▸ | CTSS | P25774 | 1/20 | 0.44 |
| ▸ | CTSK | P43235 | 1/20 | 0.44 |
| ▸ | MME | P08473 | 1/20 | 0.43 |
| ▸ | GGPS1 | O95749 | 2/20 | 0.43 |
| ▸ | HRH3 | Q9Y5N1 | 1/20 | 0.43 |
| ▸ | CYP11B1 | P15538 | 1/20 | 0.43 |
| ▸ | CYP11B2 | P19099 | 1/20 | 0.43 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL3037130 | 0.98 | BCL2 (0.67) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL5547358 | 0.91 | BCL2 (0.62) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL29489424 | 0.91 | BCL2 (0.62) | BCL2PTGS2TP53AGXTIDO1 | |
| Ether SCHEMBL9719804 | 0.88 | BCL2 (0.57) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL29924029 | 0.86 | BCL2 (0.65) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL9007144 | 0.86 | BCL2 (0.65) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL597228 | 0.85 | TP53 (0.60) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL533143 | 0.85 | BCL2 (0.54) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL17987008 | 0.85 | BCL2 (0.58) | BCL2PTGS2TP53AGXTIDO1 | |
| SCHEMBL19923215 | 0.84 | BCL2 (0.56) | BCL2PTGS2TP53AGXTIDO1 |
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 |
|---|---|---|---|---|---|---|---|
| US-5078906-A | Organic lithium-potassium complexes for metallization reactions, preparation of aspirin substitutes, fenoprofen | MINE SAFETY APPLIANCES COMPANY (US) | 1992-01-07 | — | — | US | disclosed |
| EP-0379987-A2 | Process for the preparation of alpha-arylalkanoic acids | Mine Safety Appliances Company (US) | 1990-08-01 | — | — | EP | disclosed |
| US-4910337-A | Process for the preparation of α-arylalkanoic acids | MINE SAFETY APPLIANCES COMPANY (US) | 1990-03-20 | — | — | US | disclosed |