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 | |
|---|---|---|---|---|
| ▸ | MMP1 known ✓ | P03956 | 2/20 | 0.47 |
| ▸ | MMP13 known ✓ | P45452 | 2/20 | 0.47 |
| ▸ | MMP7 known ✓ | P09237 | 1/20 | 0.47 |
| ▸ | ACE known ✓ | P12821 | 6/20 | 0.45 |
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.42 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.41 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.41 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.41 |
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.41 |
| ▸ | POLB | P06746 | 1/20 | 0.60 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.60 |
| ▸ | MMP9 | P14780 | 3/20 | 0.47 |
| ▸ | MMP2 | P08253 | 3/20 | 0.47 |
| ▸ | MMP3 | P08254 | 1/20 | 0.47 |
| ▸ | SLC1A3 | P43003 | 1/20 | 0.43 |
| ▸ | SLC1A2 | P43004 | 1/20 | 0.43 |
| ▸ | SLC1A1 | P43005 | 1/20 | 0.43 |
| ▸ | CA2 | P00918 | 4/20 | 0.42 |
| ▸ | LMNA | P02545 | 2/20 | 0.42 |
| ▸ | MMP12 | P39900 | 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 | |
|---|---|---|---|---|
| SCHEMBL11426920 | 0.99 | POLB (0.61) | POLBSMN1; SMN2MMP9MMP2MMP1 | |
| Ether SCHEMBL11499704 | 0.92 | SMN1; SMN2 (0.54) | POLBSMN1; SMN2MMP9MMP2MMP1 | |
| SCHEMBL10403618 | 0.86 | POLB (0.77) | POLBSMN1; SMN2ACECA2LMNA | |
| SCHEMBL10404111 | 0.86 | SMN1; SMN2 (0.64) | POLBSMN1; SMN2ACELMNAREN | |
| Water SCHEMBL11499395 | 0.83 | POLB (0.60) | POLBSMN1; SMN2ACECA2LMNA | |
| SCHEMBL11429878 | 0.83 | POLB (0.62) | POLBSMN1; SMN2MMP9MMP2MMP1 | |
| SCHEMBL10403936 | 0.82 | SMN1; SMN2 (0.52) | POLBSMN1; SMN2MMP9MMP2MMP1 | |
| SCHEMBL11427504 | 0.82 | POLB (0.61) | POLBSMN1; SMN2ACECA2LMNA | |
| SCHEMBL10887424 | 0.78 | SMN1; SMN2 (0.47) | POLBSMN1; SMN2MMP9MMP2MMP1 | |
| Ether SCHEMBL11499394 | 0.77 | SMN1; SMN2 (0.54) | POLBSMN1; SMN2ACECA2LMNA |
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 |
|---|---|---|---|---|---|---|---|
| US-4187216-A | ELASTASE INHIBITORS | HOFFMANN-LA ROCHE INC. (US) | 1980-02-05 | — | — | US | disclosed |