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 | 2/20 | 0.83 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.45 |
| ▸ | CA12 | O43570 | 5/20 | 0.92 |
| ▸ | CA6 | P23280 | 5/20 | 0.92 |
| ▸ | CA7 | P43166 | 5/20 | 0.92 |
| ▸ | CA9 | Q16790 | 5/20 | 0.92 |
| ▸ | CA14 | Q9ULX7 | 5/20 | 0.92 |
| ▸ | CA5B | Q9Y2D0 | 5/20 | 0.92 |
| ▸ | CA2 | P00918 | 4/20 | 0.92 |
| ▸ | CA4 | P22748 | 4/20 | 0.92 |
| ▸ | CA5A | P35218 | 4/20 | 0.92 |
| ▸ | LMNA | P02545 | 3/20 | 0.92 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.92 |
| ▸ | CA3 | P07451 | 3/20 | 0.92 |
| ▸ | ALOX15 | P16050 | 3/20 | 0.92 |
| ▸ | CA1 | P00915 | 2/20 | 0.92 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.92 |
| ▸ | TP53 | P04637 | 1/20 | 0.92 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.85 |
| ▸ | RECQL | P46063 | 2/20 | 0.83 |
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 | |
|---|---|---|---|---|
| Trientine SCHEMBL28812881 | 1.00 | CA12 (0.92) | CA12CA6CA7CA9CA14 | |
| Trientine SCHEMBL28973028 | 1.00 | CA12 (0.92) | CA12CA6CA7CA9CA14 | |
| Trientine SCHEMBL1625690 | 1.00 | CA12 (0.92) | CA12CA6CA7CA9CA14 | |
| Water SCHEMBL28094725 | 0.96 | — | — | |
| SCHEMBL25342922 | 0.96 | CA12 (1.00) | CA12CA6CA7CA9CA14 | |
| Trientine SCHEMBL15439 | 0.96 | CA12 (1.00) | CA12CA6CA7CA9CA14 | |
| SCHEMBL25342018 | 0.96 | CA12 (1.00) | CA12CA6CA7CA9CA14 | |
| SCHEMBL581603 | 0.96 | CA12 (1.00) | CA12CA6CA7CA9CA14 | |
| SCHEMBL181401 | 0.96 | CA12 (1.00) | CA12CA6CA7CA9CA14 | |
| Trientine SCHEMBL10917234 | 0.96 | CA12 (1.00) | CA12CA6CA7CA9CA14 |
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 |
|---|---|---|---|---|---|---|---|
| CN-109939833-A | A kind of imidazoline quaternary ammonium salt class compound and preparation method thereof and purposes | 中蓝连海设计研究院 | 2019-06-28 | — | — | CN | disclosed |