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 | |
|---|---|---|---|---|
| ▸ | HTR4 known ✓ | Q13639 | 8/20 | 0.62 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.62 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.62 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.62 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.62 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.62 |
| ▸ | HTR3A known ✓ | P46098 | 1/20 | 0.62 |
| ▸ | KCNH2 | Q12809 | 3/20 | 0.62 |
| ▸ | MAPT | P10636 | 1/20 | 0.48 |
| ▸ | RAD52 | P43351 | 1/20 | 0.48 |
| ▸ | ABCB11 | O95342 | 1/20 | 0.48 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL8828785 | 1.00 | HTR4 (0.62) | HTR4KCNH2HTR1AADRA2CACHE | |
| Water SCHEMBL8828775 | 1.00 | HTR4 (0.62) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL9013932 | 0.99 | HTR4 (0.63) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL9013925 | 0.99 | HTR4 (0.63) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL9013929 | 0.99 | HTR4 (0.63) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL8828831 | 0.91 | HTR4 (0.63) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL8828833 | 0.91 | HTR4 (0.63) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL8828838 | 0.91 | HTR4 (0.63) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL8868636 | 0.90 | HTR4 (0.59) | HTR4KCNH2HTR1AADRA2CACHE | |
| SCHEMBL8868653 | 0.90 | HTR4 (0.59) | HTR4KCNH2HTR1AADRA2CACHE |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5616738-A | A 7-CARBOXYBENZOFURAN INTERMEDIATE FOR DRUGS HAVING GASTROINTESTINAL MOTILITY STIMULATING PROPERTIES | JANSSEN PHARMACEUTICA N.V. (BE) | 1997-04-01 | — | — | US | disclosed |
| US-5616583-A | GASTROINTESTINAL MOTILITY | JANSSEN PHARMACEUTICA N.V. (BE) | 1997-04-01 | — | — | US | disclosed |
| US-5610157-A | N-(3-hydroxy-4-piperidinyl) (dihydrobenzofuran, dihydro-2H-benzopyran or dihydrobenzo-dioxin) carboxamide derivatives | JANSSEN PHARMACEUTICA N.V. (BE) | 1997-03-11 | — | — | US | disclosed |
| US-5602129-A | GASTROINTESTINAL DISORDERS | JANSSEN PHARMACEUTICA N.V. (BE) | 1997-02-11 | — | — | US | disclosed |
| US-5576448-A | GASTROINTESTINAL DISORDERS, ANTIEMETICS, ANTIPSYCHOTICS OR NEUROLEPTIC AGENTS | JANSSEN PHARMACEUTICA N.V. (BE) | 1996-11-19 | — | — | US | disclosed |
| US-5565582-A | GASTROINTESTINAL DISORDERS | JANSSEN PHARMACEUTICA N.V. (BE) | 1996-10-15 | — | — | US | disclosed |
| US-5554772-A | CHEMICAL INTERMEDIATES; GASTROINTESTINAL DISORDERS | JANSSEN PHARMACEUTICA N.V. (BE) | 1996-09-10 | — | — | US | disclosed |
| US-5552553-A | CHEMICAL INTERMEDIATES FOR LAXATIVES | JANSSEN PHARMACEUTICA N.V. (BE) | 1996-09-03 | — | — | US | disclosed |
| US-5536733-A | GASTROINTESTINAL | JANSSEN PHARMACEUTICA N.V. (BE) | 1996-07-16 | — | — | US | disclosed |
| US-5521314-A | CHEMICAL INTERMEDIATES FOR CENTRAL NERVOUS SYSTEM, ANTIEMETICS, ANTIPSYCHOTIC AGENTS OR NEUROLEPTIC AGENTS | JANSSEN PHARMACEUTICA N.V. (BE) | 1996-05-28 | — | — | US | disclosed |
| US-5374637-A | Stimulate gastrointestinal motility | JANSSEN PHARMACEUTICA N.V. (BE) | 1994-12-20 | — | — | US | disclosed |
| EP-0389037-A1 | N-(3-hydroxy-4-piperidinyl)(dihydrobenzofuran, dihydro-2H-benzopyran or dihydrobenzodioxin)carboxamide derivatives | JANSSEN PHARMACEUTICA N.V. (BE) | 1990-09-26 | — | — | EP | disclosed |