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 | |
|---|---|---|---|---|
| ▸ | PTGS1 known ✓ | P23219 | 3/20 | 0.42 |
| ▸ | PTGS2 known ✓ | P35354 | 3/20 | 0.42 |
| ▸ | CXCR1 known ✓ | P25024 | 2/20 | 0.42 |
| ▸ | CXCR2 known ✓ | P25025 | 2/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 6/20 | 0.46 |
| ▸ | LMNA | P02545 | 5/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.46 |
| ▸ | HPGD | P15428 | 3/20 | 0.46 |
| ▸ | ALPG | P10696 | 2/20 | 0.46 |
| ▸ | USP2 | O75604 | 1/20 | 0.46 |
| ▸ | HTT | P42858 | 1/20 | 0.46 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.46 |
| ▸ | CTSL | P07711 | 2/20 | 0.42 |
| ▸ | CTSK | P43235 | 1/20 | 0.42 |
| ▸ | MAPT | P10636 | 2/20 | 0.42 |
| ▸ | RECQL | P46063 | 1/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.42 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.42 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.42 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.42 |
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 SCHEMBL10824628 | 0.88 | PTGS1 (0.54) | SMN1; SMN2LMNAALDH1A1HPGDHTT | |
| Water SCHEMBL11467419 | 0.88 | PTGS1 (0.54) | SMN1; SMN2LMNAALDH1A1HPGDHTT | |
| Methane SCHEMBL11468969 | 0.87 | PTGS1 (0.53) | SMN1; SMN2LMNAALDH1A1HPGDHTT | |
| SCHEMBL11471719 | 0.87 | PTGS1 (0.55) | SMN1; SMN2LMNAALDH1A1HPGDHTT | |
| Water SCHEMBL57566 | 0.86 | MEN1 (0.47) | SMN1; SMN2LMNAALDH1A1HPGDHTT | |
| Water SCHEMBL11479078 | 0.86 | PTGS1 (0.42) | SMN1; SMN2LMNAALDH1A1HPGDPTGS1 | |
| Water SCHEMBL11459151 | 0.85 | PTGS1 (0.54) | SMN1; SMN2LMNAALDH1A1HPGDHTT | |
| SCHEMBL56645 | 0.84 | MEN1 (0.48) | SMN1; SMN2LMNAALDH1A1HPGDHTT | |
| SCHEMBL11459880 | 0.84 | PTGS1 (0.43) | SMN1; SMN2LMNAALDH1A1HPGDPTGS1 | |
| SCHEMBL93570 | 0.84 | CTSL (0.48) | SMN1; SMN2LMNAALDH1A1HPGDALPG |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4045576-A | ANTI-INFLAMMATORY METHODS USING 2-AMINO-3-(5- AND 6-)BENZOYLPHENYLACETIC ACIDS, ESTERS AND METAL SALTS THEREOF AND THE COMPOUNDS | A. H. ROBINS COMPANY, INCORPORATED (US) | 1977-08-30 | — | — | US | claimed |
| US-4182774-A | Method of inhibiting blood platelet aggregation with 2-amino-3-(5- and 6-)benzoylphenylacetic acids, esters and metal salts thereof | A. H. ROBINS COMPANY, INCORPORATED (US) | 1980-01-08 | — | — | US | disclosed |
| US-4126635-A | ANTICHOLESTEROL, BLOOD PLATELET AGGREGATION INHIBITION | A. H. ROBINS COMPANY, INCORPORATED (US) | 1978-11-21 | — | — | US | disclosed |
| US-4045576-A | ANTI-INFLAMMATORY METHODS USING 2-AMINO-3-(5- AND 6-)BENZOYLPHENYLACETIC ACIDS, ESTERS AND METAL SALTS THEREOF AND THE COMPOUNDS | A. H. ROBINS COMPANY, INCORPORATED (US) | 1977-08-30 | — | — | US | disclosed |