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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PDGFRB known ✓ | P09619 | 1/20 | 0.35 |
| ▸ | KDR known ✓ | P35968 | 1/20 | 0.35 |
| ▸ | CYP19A1 | P11511 | 4/20 | 0.39 |
| ▸ | LMNA | P02545 | 2/20 | 0.38 |
| ▸ | MAP3K14 | Q99558 | 1/20 | 0.38 |
| ▸ | GAA | P10253 | 2/20 | 0.37 |
| ▸ | MGAM | O43451 | 1/20 | 0.37 |
| ▸ | SI | P14410 | 1/20 | 0.37 |
| ▸ | MGAM2 | Q2M2H8 | 1/20 | 0.37 |
| ▸ | P2RX7 | Q99572 | 1/20 | 0.37 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.36 |
| ▸ | GFER | P55789 | 1/20 | 0.36 |
| ▸ | HTT | P42858 | 1/20 | 0.35 |
| ▸ | RAB9A | P51151 | 1/20 | 0.35 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 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 SCHEMBL11536426 | 0.99 | CYP19A1 (0.40) | CYP19A1LMNAMAP3K14GAAMGAM | |
| Hydrochloric Acid SCHEMBL11537795 | 0.86 | CYP19A1 (0.42) | CYP19A1LMNAP2RX7SMN1; SMN2HTT | |
| Bromide SCHEMBL11534115 | 0.78 | CNR2 (0.39) | CYP19A1SMN1; SMN2HTTKDM4EALDH1A1 | |
| Water SCHEMBL11536570 | 0.73 | CYP19A1 (0.39) | CYP19A1LMNAGAASMN1; SMN2GFER | |
| Hydrochloric Acid SCHEMBL11534278 | 0.72 | LMNA (0.43) | CYP19A1LMNAMAP3K14SMN1; SMN2HTT | |
| Hydrochloric Acid SCHEMBL11533884 | 0.71 | CYP19A1 (0.39) | CYP19A1LMNAGAASMN1; SMN2GFER | |
| Water SCHEMBL11536741 | 0.71 | MAPK14 (0.40) | KDM4EALDH1A1 | |
| Hydrochloric Acid SCHEMBL11534205 | 0.69 | LMNA (0.40) | CYP19A1LMNAMAP3K14GAASMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL11537017 | 0.67 | POLB (0.46) | LMNAP2RX7HTTRAB9AALDH1A1 | |
| SCHEMBL6087404 | 0.64 | HTR6 (0.56) | LMNAMAP3K14SMN1; SMN2 |
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 |
|---|---|---|---|---|---|---|---|
| US-4163745-A | ANTIDIABETIC, HYPOGLYCEMIC | PFIZER INC. (US) | 1979-08-07 | — | — | US | disclosed |
| US-4141898-A | Imidazo pyridinium quaternary salts as hypoglycemic agents | PFIZER INC. (US) | 1979-02-27 | — | — | US | disclosed |
| US-4129567-A | IMIDAZOPYRIDINES AND ISOB IDINE | PFIZER INC. (US) | 1978-12-12 | — | — | US | disclosed |
| US-4097598-A | Quaternary salts as hypoglycemic agents | PFIZER INC. (US) | 1978-06-27 | — | — | US | disclosed |
| US-4093616-A | PYRROLO(1,2-A)PYRAZINIUM, PYRAZOLO(1,5-A)PYRIDINIUM, 1H-IMIDAZO(2,1-A)ISOQUINOLINIUM, OR IMIDAZO(5,1-A)ISOQUINOLINIUM SALTS | PFIZER INC. (US) | 1978-06-06 | — | — | US | disclosed |
| US-4044015-A | Imidazopyridinium compounds as hypoglycemic agents | PFIZER INC. (US) | 1977-08-23 | — | — | US | disclosed |