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 | |
|---|---|---|---|---|
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.55 |
| ▸ | PARP2 known ✓ | Q9UGN5 | 1/20 | 0.55 |
| ▸ | GSK3B known ✓ | P49841 | 1/20 | 0.50 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.50 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.50 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.50 |
| ▸ | SLC6A3 known ✓ | Q01959 | 1/20 | 0.50 |
| ▸ | HDAC3 known ✓ | O15379 | 1/20 | 0.50 |
| ▸ | HDAC4 known ✓ | P56524 | 1/20 | 0.50 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.50 |
| ▸ | HDAC7 known ✓ | Q8WUI4 | 1/20 | 0.50 |
| ▸ | HDAC2 known ✓ | Q92769 | 1/20 | 0.50 |
| ▸ | HDAC10 known ✓ | Q969S8 | 1/20 | 0.50 |
| ▸ | HDAC11 known ✓ | Q96DB2 | 1/20 | 0.50 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 1/20 | 0.50 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.50 |
| ▸ | HDAC9 known ✓ | Q9UKV0 | 1/20 | 0.50 |
| ▸ | HDAC5 known ✓ | Q9UQL6 | 1/20 | 0.50 |
| ▸ | CES2 | O00748 | 2/20 | 0.59 |
| ▸ | CES1 | P23141 | 2/20 | 0.59 |
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 | |
|---|---|---|---|---|
| SCHEMBL1641119 | 0.98 | CES2 (0.61) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL10994440 | 0.96 | CES2 (0.59) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL2633871 | 0.83 | CES2 (0.59) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL8977509 | 0.82 | CES2 (0.57) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL5217024 | 0.81 | CES2 (0.61) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL12453 | 0.81 | CES2 (0.61) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL6554648 | 0.80 | ALDH1A1 (0.64) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL10350128 | 0.80 | CES2 (0.55) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL28513928 | 0.80 | CES2 (0.55) | CES2CES1ALDH1A1CYP1A2CA1 | |
| SCHEMBL68736 | 0.80 | CES2 (0.55) | CES2CES1ALDH1A1CYP1A2CA1 |
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-103391936-B | Carcinostatic agent | THE UNIVERSITY OF TOKYO (JP) | 2016-04-27 | — | — | CN | disclosed |