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 | |
|---|---|---|---|---|
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.56 |
| ▸ | MMP13 known ✓ | P45452 | 1/20 | 0.56 |
| ▸ | TOP1 known ✓ | P11387 | 3/20 | 0.50 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.47 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.47 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 1/20 | 0.47 |
| ▸ | PDE4A known ✓ | P27815 | 2/20 | 0.43 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.43 |
| ▸ | MMP2 | P08253 | 2/20 | 0.56 |
| ▸ | TSHR | P16473 | 2/20 | 0.56 |
| ▸ | MAPT | P10636 | 2/20 | 0.56 |
| ▸ | LMNA | P02545 | 2/20 | 0.56 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.56 |
| ▸ | GMNN | O75496 | 1/20 | 0.56 |
| ▸ | TP53 | P04637 | 1/20 | 0.56 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.56 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.56 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.56 |
| ▸ | MMP9 | P14780 | 1/20 | 0.56 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.56 |
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 | |
|---|---|---|---|---|
| SCHEMBL27816291 | 0.98 | MMP2 (0.58) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL4148271 | 0.96 | MMP2 (0.60) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL30592746 | 0.92 | MMP2 (0.56) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL12074320 | 0.92 | MMP2 (0.56) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL12580425 | 0.87 | MMP2 (0.50) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL12580374 | 0.87 | MMP2 (0.50) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL12580436 | 0.86 | MMP2 (0.48) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL12580382 | 0.86 | MMP2 (0.48) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL28105390 | 0.86 | LMNA (0.48) | MMP2TSHRMAPTLMNAKDM4E | |
| SCHEMBL24621910 | 0.84 | CCR1 (0.47) | MMP2TSHRMAPTLMNAKDM4E |
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-105007737-A | 3-alkyl-5-fluoro-4-substituted-imino-3, 4-dihydropyrimidin-2 (1H) -one derivatives as fungicides | DOW AGROSCIENCES LLC | 2015-10-28 | — | — | CN | disclosed |