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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.48 |
| ▸ | HSD17B1 | P14061 | 3/20 | 0.76 |
| ▸ | MAPT | P10636 | 3/20 | 0.76 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.76 |
| ▸ | HPGD | P15428 | 3/20 | 0.56 |
| ▸ | LMNA | P02545 | 3/20 | 0.56 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.56 |
| ▸ | RAB9A | P51151 | 1/20 | 0.56 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.56 |
| ▸ | XDH | P47989 | 1/20 | 0.55 |
| ▸ | KIF11 | P52732 | 1/20 | 0.52 |
| ▸ | PGR | P06401 | 1/20 | 0.50 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.50 |
| ▸ | NOS3 | P29474 | 1/20 | 0.50 |
| ▸ | NOS1 | P29475 | 1/20 | 0.50 |
| ▸ | MMP2 | P08253 | 1/20 | 0.48 |
| ▸ | MMP9 | P14780 | 1/20 | 0.48 |
| ▸ | BRD4 | O60885 | 1/20 | 0.48 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.48 |
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 | |
|---|---|---|---|---|
| SCHEMBL11441494 | 0.97 | MAPT (0.80) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL197130 | 0.97 | MAPT (0.80) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| Water SCHEMBL9631565 | 0.90 | MAPT (0.95) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL11754087 | 0.89 | HSD17B1 (0.70) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL455038 | 0.88 | HSD17B1 (0.61) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL50646 | 0.87 | MAPT (0.68) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL7738989 | 0.87 | MAPT (1.00) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL1169167 | 0.87 | SMN1; SMN2 (0.74) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL4085842 | 0.87 | HSD17B1 (1.00) | HSD17B1MAPTSMN1; SMN2HPGDLMNA | |
| SCHEMBL15960261 | 0.87 | SMN1; SMN2 (0.74) | HSD17B1MAPTSMN1; SMN2HPGDLMNA |
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 |
|---|---|---|---|---|---|---|---|
| EP-0488638-A1 | BF3 catalyzed acetylation of butylbenzene | HOECHST CELANESE CORPORATION (US) | 1992-06-03 | — | — | EP | disclosed |
| US-5118860-A | Acetylating with acetic acid, acetic anhydride, acetyle fluoride, chloride or bromide | HOECHST CELANESE CORPORATION (US) | 1992-06-02 | — | — | US | disclosed |
| US-4197395-A | Crosslinking of mercaptan containing polymers with polyaldehyde compounds | POLYSAR LIMITED (CA) | 1980-04-08 | — | — | US | disclosed |
| US-4100137-A | Crosslinking of hydroxyl-containing polymers with polyaldehyde compounds | POLYSAR LIMITED (CA) | 1978-07-11 | — | — | US | disclosed |