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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.38 |
| ▸ | MAPT | P10636 | 2/20 | 0.38 |
| ▸ | HPGD | P15428 | 1/20 | 0.38 |
| ▸ | TSHR | P16473 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.34 |
| ▸ | PKM | P14618 | 1/20 | 0.32 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.30 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.30 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.30 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.30 |
| ▸ | AKR1C1 | Q04828 | 1/20 | 0.30 |
| ▸ | GAA | P10253 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL5718734 | 0.82 | CA2 (0.35) | KDM4EMAPTHPGDPKMKMT2A | |
| SCHEMBL12673469 | 0.72 | SLC18A3 (0.36) | MAPTTSHRSMN1; SMN2KMT2AAKR1C3 | |
| SCHEMBL886018 | 0.69 | PARP1 (0.35) | KDM4EMAPTHPGDTSHRTDP1 | |
| SCHEMBL5437594 | 0.68 | MAOB (0.34) | MAPTTSHRGAA | |
| SCHEMBL22475296 | 0.68 | SLC18A3 (0.32) | MAPTTSHRGAA | |
| SCHEMBL5317110 | 0.68 | CA1 (0.38) | KDM4EMAPTHPGDTSHRKMT2A | |
| SCHEMBL28085027 | 0.64 | HDAC4 (0.41) | MAPTTSHRKMT2AGAA | |
| SCHEMBL17180492 | 0.62 | HTR6 (0.42) | HPGDTSHRSMN1; SMN2PKMGAA | |
| Sulfuric Acid SCHEMBL30593907 | 0.60 | HPGD (0.52) | KDM4EMAPTHPGDTSHRSMN1; SMN2 | |
| SCHEMBL24672038 | 0.60 | KDM1A (0.38) | — |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-113767089-A | Preparation method of vatacostat intermediate | 株式会社钟化 | 2021-12-07 | — | — | CN | disclosed |
| EP-3724167-A1 | PROCESS FOR PREPARING ELAGOLIX | Synthon B.V. (NL) | 2020-10-21 | — | — | EP | disclosed |
| WO-2019115019-A1 | PROCESS FOR PREPARING ELAGOLIX | SYNTHON B.V. (NL) | 2019-06-20 | — | — | WO | disclosed |
| EP-3481826-A1 | TYROSINE KINASE INHIBITORS | Rigel Pharmaceuticals, Inc. (US) | 2019-05-15 | — | — | EP | disclosed |
| WO-2018009938-A1 | TYROSINE KINASE INHIBITORS | RIGEL PHARMACEUTICALS, INC. (US) | 2018-01-11 | — | — | WO | disclosed |
| EP-3154984-A1 | PROCESSES FOR PREPARING ANTIVIRAL COMPOUNDS | Gilead Pharmasset LLC (US) | 2017-04-19 | — | — | EP | disclosed |
| WO-2015191437-A1 | PROCESSES FOR PREPARING ANTIVIRAL COMPOUNDS | GILEAD PHARMASSET LLC (US) | 2015-12-17 | — | — | WO | disclosed |
| EP-2797917-A1 | FGF RECEPTOR (FGFR) AGONIST DIMERIC COMPOUNDS, PROCESS FOR THE PREPARATION THEREOF AND THERAPEUTIC USE THEREOF | SANOFI (FR) | 2014-11-05 | — | — | EP | disclosed |
| WO-2013098764-A1 | FGF RECEPTOR (FGFR) AGONIST DIMERIC COMPOUNDS, PROCESS FOR THE PREPARATION THEREOF AND THERAPEUTIC USE THEREOF | SANOFI (FR) | 2013-07-04 | — | — | WO | disclosed |