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 | |
|---|---|---|---|---|
| ▸ | NOD2 known ✓ | Q9HC29 | 1/20 | 0.72 |
| ▸ | ESR1 known ✓ | P03372 | 2/20 | 0.52 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.52 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.52 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.52 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.52 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.52 |
| ▸ | ABL1 known ✓ | P00519 | 1/20 | 0.38 |
| ▸ | OPRM1 known ✓ | P35372 | 3/20 | 0.38 |
| ▸ | OPRD1 known ✓ | P41143 | 3/20 | 0.38 |
| ▸ | OPRK1 known ✓ | P41145 | 3/20 | 0.38 |
| ▸ | PGR | P06401 | 2/20 | 0.52 |
| ▸ | AR | P10275 | 1/20 | 0.52 |
| ▸ | TBXA2R | P21731 | 1/20 | 0.52 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.52 |
| ▸ | ANPEP | P15144 | 2/20 | 0.43 |
| ▸ | MAG | P20916 | 1/20 | 0.42 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.42 |
| ▸ | SYNJ2 | O15056 | 2/20 | 0.38 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL29387077 | 0.93 | NOD2 (0.63) | NOD2ESR1PGRHTR1AADORA3 | |
| SCHEMBL10383211 | 0.92 | NOD2 (0.62) | NOD2ESR1PGRHTR1AADORA3 | |
| SCHEMBL11115958 | 0.91 | NOD2 (0.61) | NOD2ESR1PGRHTR1AADORA3 | |
| SCHEMBL10832327 | 0.89 | NOD2 (0.57) | NOD2ESR1PGRHTR1AADORA3 | |
| Muramyl Dipeptide SCHEMBL769016 | 0.85 | NOD2 (0.98) | NOD2ESR1PGRHTR1AADORA3 | |
| SCHEMBL14612260 | 0.84 | NOD2 (0.53) | NOD2ESR1PGRHTR1AADORA3 | |
| Muramyldipeptide SCHEMBL20516502 | 0.84 | NOD2 (1.00) | NOD2ESR1PGRHTR1AADORA3 | |
| Muramyldipeptide SCHEMBL20516503 | 0.84 | NOD2 (1.00) | NOD2ESR1PGRHTR1AADORA3 | |
| Muramyldipeptide SCHEMBL19486934 | 0.84 | NOD2 (1.00) | NOD2ESR1PGRHTR1AADORA3 | |
| Muramyldipeptide SCHEMBL9231355 | 0.84 | NOD2 (1.00) | NOD2ESR1PGRHTR1AADORA3 |
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-4574058-A | Antigen derivatives and processes for their preparation | CIBA-GEIGY CORPORATION (US) | 1986-03-04 | — | — | US | disclosed |
| US-4446128-A | Antigen derivatives and processes for their preparation | CIBA-GEIGY CORPORATION (US) | 1984-05-01 | — | — | US | disclosed |
| US-4397844-A | Antigen derivatives and processes for their preparation | CIBA-GEIGY CORPORATION (US) | 1983-08-09 | — | — | US | disclosed |
| EP-0003833-B1 | ANTIGEN DERIVATIVES, PROCESS FOR THEIR PREPARATION, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM | CIBA-GEIGY AG (CH) | 1983-07-20 | — | — | EP | disclosed |