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 | |
|---|---|---|---|---|
| ▸ | EPHX2 | P34913 | 2/20 | 0.67 |
| ▸ | TP53 | P04637 | 1/20 | 0.67 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.67 |
| ▸ | TSHR | P16473 | 1/20 | 0.67 |
| ▸ | CDK9 | P50750 | 1/20 | 0.67 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.67 |
| ▸ | CLK4 | Q9HAZ1 | 1/20 | 0.67 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.61 |
| ▸ | NAPRT | Q6XQN6 | 1/20 | 0.61 |
| ▸ | CASP3 | P42574 | 1/20 | 0.56 |
| ▸ | SENP7 | Q9BQF6 | 1/20 | 0.56 |
| ▸ | MAOA | P21397 | 1/20 | 0.54 |
| ▸ | MAOB | P27338 | 1/20 | 0.54 |
| ▸ | TGM2 | P21980 | 1/20 | 0.54 |
| ▸ | HPGD | P15428 | 1/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.52 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.52 |
| ▸ | TAS2R38 | P59533 | 1/20 | 0.52 |
| ▸ | TAAR1 | Q96RJ0 | 2/20 | 0.52 |
| ▸ | MAPT | P10636 | 2/20 | 0.52 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL9215020 | 1.00 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 | |
| Benzene SCHEMBL28162617 | 0.97 | EPHX2 (0.70) | EPHX2TP53EPHX1TSHRCDK9 | |
| SCHEMBL7634 | 0.97 | EPHX2 (0.70) | EPHX2TP53EPHX1TSHRCDK9 | |
| Fluoride SCHEMBL10885265 | 0.94 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 | |
| Iodide SCHEMBL5706290 | 0.94 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 | |
| Hydrochloric Acid SCHEMBL9156069 | 0.94 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 | |
| Ammonia Solution, Strong SCHEMBL28135860 | 0.94 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 | |
| Bromide SCHEMBL5706299 | 0.94 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 | |
| SCHEMBL11353365 | 0.94 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 | |
| SCHEMBL27617033 | 0.94 | EPHX2 (0.67) | EPHX2TP53EPHX1TSHRCDK9 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-1322195-A | Substituted pyrroldinone, thizolidinone or oxazolidinone as herbicides | ZENECA LTD (GB) | 2001-11-14 | — | — | CN | disclosed |
| EP-0389037-B1 | N-(3-hydroxy-4-piperidinyl)(dihydrobenzofuran, dihydro-2H-benzopyran or dihydrobenzodioxin)carboxamide derivatives | JANSSEN PHARMACEUTICA NV (BE) | 1995-09-20 | — | — | EP | disclosed |
| CN-1059515-A | Herbicidal compound | ICI LTD (GB) | 1992-03-18 | — | — | CN | disclosed |