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 | |
|---|---|---|---|---|
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.70 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.62 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.60 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.60 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.60 |
| ▸ | ADRA1D known ✓ | P25100 | 1/20 | 0.60 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.60 |
| ▸ | ADRA1B known ✓ | P35368 | 1/20 | 0.60 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 1/20 | 0.57 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.57 |
| ▸ | DRD2 known ✓ | P14416 | 3/20 | 0.54 |
| ▸ | DRD4 known ✓ | P21917 | 3/20 | 0.54 |
| ▸ | DRD3 known ✓ | P35462 | 3/20 | 0.54 |
| ▸ | HTR1D known ✓ | P28221 | 2/20 | 0.53 |
| ▸ | HTR1B known ✓ | P28222 | 2/20 | 0.53 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.51 |
| ▸ | HTR7 known ✓ | P34969 | 1/20 | 0.51 |
| ▸ | HTR6 known ✓ | P50406 | 1/20 | 0.51 |
| ▸ | DRD1 | P21728 | 1/20 | 0.54 |
| ▸ | DRD5 | P21918 | 1/20 | 0.54 |
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 | |
|---|---|---|---|---|
| SCHEMBL7954617 | 0.99 | HTR2A (0.72) | HTR2AHTR1AADRA2AADRA2BADRA2C | |
| SCHEMBL24746503 | 0.86 | HTR2A (0.74) | HTR2AHTR1AADRA2AADRA2BADRA2C | |
| SCHEMBL6465788 | 0.85 | HTR2A (0.88) | HTR2AHTR1AADRA2AADRA2BADRA2C | |
| SCHEMBL10851370 | 0.85 | HTR2A (0.68) | HTR2AHTR1AADRA2AADRA2BADRA2C | |
| SCHEMBL5339006 | 0.85 | DRD2 (0.75) | HTR2AHTR1AADRA2AADRA2BADRA2C | |
| SCHEMBL11307597 | 0.85 | DRD2 (0.74) | DRD2DRD4DRD3CYP2D6BCHE | |
| SCHEMBL29543272 | 0.83 | HTR2A (0.94) | HTR2AHTR1ADRD2DRD4DRD3 | |
| SCHEMBL733629 | 0.83 | HTR2A (0.94) | HTR2AHTR1ADRD2DRD4DRD3 | |
| SCHEMBL25295661 | 0.83 | HTR2A (1.00) | HTR2AHTR1ADRD2DRD4DRD3 | |
| SCHEMBL11333398 | 0.83 | DRD2 (0.76) | HTR2AHTR1AADRA2AADRA2BADRA2C |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4177279-A | 1-[(3-Indolyl)-alkyl]-piperidyl ureas and hypotensive compositions | JOHN WYETH & BROTHER LTD. (GB) | 1979-12-04 | — | — | US | disclosed |
| US-4131680-A | Hypotensive sulphonamidopiperidyl indoles | JOHN WYETH & BROTHER LTD. (GB) | 1978-12-26 | — | — | US | disclosed |