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 | |
|---|---|---|---|---|
| ▸ | ADRA1D known ✓ | P25100 | 2/20 | 0.39 |
| ▸ | ADRA1A known ✓ | P35348 | 2/20 | 0.39 |
| ▸ | ADRA1B known ✓ | P35368 | 2/20 | 0.39 |
| ▸ | MMP13 known ✓ | P45452 | 1/20 | 0.35 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.34 |
| ▸ | KCNQ2 | O43526 | 7/20 | 0.59 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.59 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.59 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.59 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.59 |
| ▸ | TSHR | P16473 | 2/20 | 0.59 |
| ▸ | ATM | Q13315 | 1/20 | 0.43 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.41 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.41 |
| ▸ | THPO | P40225 | 1/20 | 0.41 |
| ▸ | APEX1 | P27695 | 1/20 | 0.41 |
| ▸ | KCNH2 | Q12809 | 2/20 | 0.39 |
| ▸ | HTT | P42858 | 1/20 | 0.36 |
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 SCHEMBL8120263 | 1.00 | KCNQ2 (0.59) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| Water SCHEMBL8118925 | 0.85 | KCNQ2 (0.55) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| Water SCHEMBL8118926 | 0.85 | KCNQ2 (0.55) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| SCHEMBL8121156 | 0.83 | KCNQ2 (0.56) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| SCHEMBL9261740 | 0.81 | KCNQ2 (0.79) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| Hydrochloric Acid SCHEMBL9265822 | 0.79 | KCNQ2 (0.77) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| SCHEMBL9370516 | 0.78 | KCNQ2 (0.54) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| Water SCHEMBL8120853 | 0.77 | KCNQ2 (0.59) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| Water SCHEMBL8120854 | 0.77 | KCNQ2 (0.59) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 | |
| Hydrochloric Acid SCHEMBL8127736 | 0.77 | KCNQ2 (0.52) | KCNQ2CYP3A4CYP1A2CYP2C9ALOX15 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0623132-B1 | DISUBSTITUTED POLYCYCLIC SYSTEMS AS COGNITION ENHANCERS | DU PONT PHARM CO (US) | 2000-08-09 | — | — | EP | disclosed |
| US-5698559-A | ADMINISTERING TO TREAT NEUROLOGICAL DYSFUNCTION | THE DUPONT MERCK PHARMACEUTICAL COMPANY (US) | 1997-12-16 | — | — | US | disclosed |
| US-5532249-A | ALZHEIMERS | THE DUPONT MERCK PHARMACEUTICAL COMPANY (US) | 1996-07-02 | — | — | US | disclosed |
| EP-0623132-A1 | DISUBSTITUTED POLYCYCLIC SYSTEMS AS COGNITION ENHANCERS | THE DU PONT MERCK PHARMACEUTICAL COMPANY (US) | 1994-11-09 | — | — | EP | disclosed |
| WO-1993014092-A1 | DISUBSTITUTED POLYCYCLIC SYSTEMS AS COGNITION ENHANCERS | THE DU PONT MERCK PHARMACEUTICAL COMPANY (US) | 1993-07-22 | — | — | WO | disclosed |