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 | 5/20 | 0.57 |
| ▸ | DRD2 known ✓ | P14416 | 4/20 | 0.57 |
| ▸ | HTR1A known ✓ | P08908 | 3/20 | 0.57 |
| ▸ | HTR7 known ✓ | P34969 | 3/20 | 0.57 |
| ▸ | HTR6 known ✓ | P50406 | 3/20 | 0.57 |
| ▸ | HTR3E known ✓ | A5X5Y0 | 1/20 | 0.57 |
| ▸ | HTR3B known ✓ | O95264 | 1/20 | 0.57 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.57 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.57 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.57 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.57 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.57 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.57 |
| ▸ | DRD4 known ✓ | P21917 | 1/20 | 0.57 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.57 |
| ▸ | ADRA1D known ✓ | P25100 | 1/20 | 0.57 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.57 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.57 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.57 |
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.57 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL4888934 | 0.93 | KCNH2 (0.61) | KCNH2MTORRAB9AHTR2ADRD2 | |
| Water SCHEMBL7416199 | 0.87 | KCNH2 (0.67) | KCNH2MTORRAB9AHTR2ADRD2 | |
| Water SCHEMBL4894354 | 0.81 | KCNH2 (0.46) | KCNH2MTORRAB9AHTR2ADRD2 | |
| SCHEMBL4885467 | 0.79 | HTR1A (0.74) | KCNH2MTORRAB9AHTR2ADRD2 | |
| Hydrochloric Acid SCHEMBL7099059 | 0.78 | KCNH2 (0.73) | KCNH2MTORRAB9AHTR2ADRD2 | |
| Hydrochloric Acid SCHEMBL9830440 | 0.78 | KCNH2 (0.81) | KCNH2MTORRAB9AHTR2ADRD2 | |
| SCHEMBL13285208 | 0.78 | HTR2A (0.80) | KCNH2MTORRAB9AHTR2ADRD2 | |
| SCHEMBL6222415 | 0.76 | HTR2A (0.54) | HTR2ADRD2 | |
| SCHEMBL18823620 | 0.76 | HTR1A (0.55) | HTR2ADRD2HTR1AHTR7HTR6 | |
| SCHEMBL6221228 | 0.76 | HTR2A (0.54) | KCNH2HTR2ADRD2HTR1AHTR7 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1159262-A1 | TYROSINE ALKOXYGUANIDINES AS INTEGRIN INHIBITORS | 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) | 2001-12-05 | — | — | EP | claimed |
| WO-2000047552-A1 | TYROSINE ALKOXYGUANIDINES AS INTEGRIN INHIBITORS | 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) | 2000-08-17 | — | — | WO | claimed |
| EP-0281309-B1 | PIPERAZINYL-HETEROCYCLIC COMPOUNDS | PFIZER INC. (US) | 1991-12-27 | — | — | EP | disclosed |
| US-4883795-A | Piperazinyl-heterocyclic compounds | PFIZER INC. (US) | 1989-11-28 | — | — | US | disclosed |
| US-4831031-A | Aryl piperazinyl-(C2 or C4) alkylene heterocyclic compounds having neuroleptic activity | PFIZER INC. (US) | 1989-05-16 | — | — | US | disclosed |
| EP-0281309-A1 | Piperazinyl-heterocyclic compounds | PFIZER INC. (US) | 1988-09-07 | — | — | EP | disclosed |