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 | |
|---|---|---|---|---|
| ▸ | PDE4A known ✓ | P27815 | 4/20 | 0.43 |
| ▸ | PDE4B known ✓ | Q07343 | 4/20 | 0.43 |
| ▸ | PDE4C known ✓ | Q08493 | 4/20 | 0.43 |
| ▸ | PDE4D known ✓ | Q08499 | 4/20 | 0.43 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.42 |
| ▸ | ABCG2 | Q9UNQ0 | 2/20 | 0.58 |
| ▸ | NQO2 | P16083 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.46 |
| ▸ | CYP1A1 | P04798 | 3/20 | 0.45 |
| ▸ | CYP1B1 | Q16678 | 3/20 | 0.45 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.45 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.44 |
| ▸ | GAA | P10253 | 1/20 | 0.44 |
| ▸ | RXRA | P19793 | 1/20 | 0.43 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.42 |
| ▸ | CES2 | O00748 | 1/20 | 0.42 |
| ▸ | CES1 | P23141 | 1/20 | 0.42 |
| ▸ | NPC1 | O15118 | 1/20 | 0.42 |
| ▸ | MAPT | P10636 | 1/20 | 0.42 |
| ▸ | RAB9A | P51151 | 1/20 | 0.42 |
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 SCHEMBL8628497 | 1.00 | ABCG2 (0.58) | ABCG2NQO2ALDH1A1CYP1A1CYP1B1 | |
| SCHEMBL8780285 | 0.98 | ABCG2 (0.59) | ABCG2NQO2ALDH1A1CYP1A1CYP1B1 | |
| SCHEMBL7868139 | 0.86 | ABCG2 (0.49) | ABCG2ALDH1A1KDM4ERXRA | |
| SCHEMBL19863257 | 0.86 | ABCG2 (0.49) | ABCG2NQO2ALDH1A1CYP1A1CYP1B1 | |
| Water SCHEMBL1894563 | 0.81 | CES2 (0.65) | ABCG2ALDH1A1CYP1A1CYP1B1CYP1A2 | |
| Water SCHEMBL3047437 | 0.79 | F3 (0.59) | ALDH1A1CYP1B1CYP1A2CES2CES1 | |
| SCHEMBL6347273 | 0.79 | ABCG2 (0.58) | ABCG2ALDH1A1CYP1A1CYP1B1CYP1A2 | |
| SCHEMBL2327652 | 0.79 | CES2 (0.67) | ABCG2ALDH1A1CYP1A1CYP1B1CYP1A2 | |
| SCHEMBL25508540 | 0.77 | CES2 (0.64) | ABCG2ALDH1A1CYP1A1CYP1B1CYP1A2 | |
| SCHEMBL1641142 | 0.77 | CES2 (0.61) | ALDH1A1CYP1B1CYP1A2CES2CES1 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5777105-A | Process for the preparation of imidazolyl macrolide immunosuppressants | MERCK & CO., INC. (US) | 1998-07-07 | — | — | US | disclosed |
| EP-0848717-A1 | PROCESS FOR THE PREPARATION OF IMIDAZOLYL MACROLIDE IMMUNOSUPPRESSANTS | Merck & Co., Inc. (US) | 1998-06-24 | — | — | EP | disclosed |
| WO-1997008182-A1 | PROCESS FOR THE PREPARATION OF IMIDAZOLYL MACROLIDE IMMUNOSUPPRESSANTS | MERCK & CO., INC. (US) | 1997-03-06 | — | — | WO | disclosed |