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 | |
|---|---|---|---|---|
| ▸ | SLC6A4 known ✓ | P31645 | 4/20 | 0.38 |
| ▸ | SLC6A2 known ✓ | P23975 | 2/20 | 0.38 |
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.36 |
| ▸ | SCN9A known ✓ | Q15858 | 1/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.44 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.44 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.44 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.44 |
| ▸ | MAPT | P10636 | 4/20 | 0.39 |
| ▸ | USP30 | Q70CQ3 | 1/20 | 0.38 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.38 |
| ▸ | HTT | P42858 | 1/20 | 0.38 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.37 |
| ▸ | GAA | P10253 | 1/20 | 0.37 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.37 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.37 |
| ▸ | KCNH2 | Q12809 | 2/20 | 0.36 |
| ▸ | SLC9A5 | Q14940 | 1/20 | 0.36 |
| ▸ | LMNA | P02545 | 1/20 | 0.35 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.35 |
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 SCHEMBL7995068 | 0.86 | CYP3A4 (0.42) | ALDH1A1CYP1A2CYP3A4CYP2C19MAPT | |
| Hydrochloric Acid SCHEMBL27375429 | 0.79 | ALDH1A1 (0.42) | ALDH1A1CYP1A2CYP3A4CYP2C19MAPT | |
| Water SCHEMBL8103546 | 0.78 | ALDH1A1 (0.45) | ALDH1A1CYP1A2CYP3A4CYP2C19MAPT | |
| Water SCHEMBL8088749 | 0.77 | TRPV1 (0.47) | ALDH1A1CYP1A2CYP3A4USP30SLC6A4 | |
| Hydrochloric Acid SCHEMBL8005391 | 0.74 | ALDH1A1 (0.40) | ALDH1A1CYP1A2CYP3A4CYP2C19MAPT | |
| Water SCHEMBL8088326 | 0.74 | NR3C2 (0.41) | KCNH2P2RX7 | |
| SCHEMBL4236353 | 0.70 | SLC6A4 (0.61) | CYP1A2CYP3A4CYP2C19SLC6A4SLC6A2 | |
| SCHEMBL25375287 | 0.69 | HTR2A (0.41) | ALDH1A1CYP1A2CYP3A4CYP2C19MAPT | |
| SCHEMBL30591389 | 0.69 | ALDH1A1 (0.48) | ALDH1A1CYP1A2CYP3A4CYP2C19 | |
| Hydrochloric Acid SCHEMBL7995065 | 0.68 | ALDH1A1 (0.40) | ALDH1A1CYP1A2CYP3A4CYP2C19MAPT |
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 |
|---|---|---|---|---|---|---|---|
| EP-0748795-B1 | Substituted benzyloxycarbonyl guanidines as Na+/H+ exchange inhibitors, process for their preparation, their use as medicinal or diagnostic agents as well as medicament containing them | HOECHST AG (DE) | 2000-08-23 | — | — | EP | claimed |