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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.61 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.58 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.58 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.58 |
| ▸ | ADRA1D known ✓ | P25100 | 1/20 | 0.58 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.58 |
| ▸ | ADRA1B known ✓ | P35368 | 1/20 | 0.58 |
| ▸ | HTR7 known ✓ | P34969 | 1/20 | 0.57 |
| ▸ | HTR1D known ✓ | P28221 | 1/20 | 0.57 |
| ▸ | HTR1B known ✓ | P28222 | 1/20 | 0.57 |
| ▸ | MPO | P05164 | 1/20 | 0.61 |
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 | |
|---|---|---|---|---|
| SCHEMBL9266153 | 0.99 | MPO (0.62) | MPOSLC6A4ADRA2AADRA2BADRA2C | |
| SCHEMBL9260348 | 0.87 | HTR1A (0.53) | — | |
| SCHEMBL8539343 | 0.85 | ADRA2A (0.78) | ADRA2AADRA2BADRA2CADRA1DADRA1A | |
| SCHEMBL8537712 | 0.82 | MPO (0.67) | MPOSLC6A4ADRA2AADRA2BADRA2C | |
| SCHEMBL8544409 | 0.82 | ADRA2A (0.66) | MPOSLC6A4ADRA2AADRA2BADRA2C | |
| SCHEMBL9258114 | 0.81 | SLC6A4 (0.66) | MPOSLC6A4ADRA2AADRA2BADRA2C | |
| SCHEMBL9265463 | 0.81 | ADRA2A (0.70) | ADRA2AADRA2BADRA2CADRA1DADRA1A | |
| SCHEMBL9262608 | 0.81 | MPO (0.71) | MPOSLC6A4ADRA2AADRA2BADRA2C | |
| SCHEMBL9262580 | 0.80 | HTR1A (0.71) | ADRA2AADRA2BADRA2CADRA1DADRA1A | |
| Pyrrole SCHEMBL9262783 | 0.80 | MPO (0.64) | MPOSLC6A4ADRA2AADRA2BADRA2C |
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-5418237-A | Indole derivatives | MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) | 1995-05-23 | — | — | US | disclosed |