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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 4/20 | 0.49 |
| ▸ | EGFR known ✓ | P00533 | 1/20 | 0.49 |
| ▸ | ERBB2 known ✓ | P04626 | 1/20 | 0.49 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.49 |
| ▸ | OPRK1 known ✓ | P41145 | 1/20 | 0.39 |
| ▸ | KDR known ✓ | P35968 | 1/20 | 0.38 |
| ▸ | AKR1C4 | P17516 | 2/20 | 0.62 |
| ▸ | AKR1C3 | P42330 | 2/20 | 0.62 |
| ▸ | AKR1C2 | P52895 | 2/20 | 0.62 |
| ▸ | AKR1C1 | Q04828 | 2/20 | 0.62 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.50 |
| ▸ | TSHR | P16473 | 1/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 4/20 | 0.49 |
| ▸ | HTT | P42858 | 3/20 | 0.49 |
| ▸ | LMNA | P02545 | 3/20 | 0.49 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.49 |
| ▸ | MAPT | P10636 | 2/20 | 0.49 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.49 |
| ▸ | LCK | P06239 | 1/20 | 0.49 |
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 | |
|---|---|---|---|---|
| SCHEMBL9398453 | 0.98 | AKR1C4 (0.64) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| SCHEMBL9487356 | 0.94 | AKR1C4 (0.64) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| Potassium Ion SCHEMBL9489269 | 0.94 | AKR1C4 (0.64) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| SCHEMBL225014 | 0.94 | AKR1C4 (0.64) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| Lithium Ion SCHEMBL9019696 | 0.94 | AKR1C4 (0.64) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| SCHEMBL7182510 | 0.79 | AKR1C4 (0.72) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| Water SCHEMBL9399153 | 0.78 | AKR1C3 (0.92) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| Water SCHEMBL9399165 | 0.78 | AKR1C3 (0.92) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| SCHEMBL330545 | 0.77 | AKR1C3 (1.00) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 | |
| SCHEMBL29387062 | 0.77 | AKR1C3 (1.00) | AKR1C4AKR1C3AKR1C2AKR1C1CYP3A4 |
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 |
|---|---|---|---|---|---|---|---|
| US-5300389-A | Toner compositions with halogenated aluminum salicylic acid complex charge enhancing additives | XEROX CORPORATION (US) | 1994-04-05 | — | — | US | disclosed |