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 | |
|---|---|---|---|---|
| ▸ | EGFR known ✓ | P00533 | 2/20 | 0.44 |
| ▸ | TOP1 known ✓ | P11387 | 1/20 | 0.43 |
| ▸ | THRA known ✓ | P10827 | 1/20 | 0.42 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.42 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.41 |
| ▸ | ERCC1 | P07992 | 4/20 | 0.58 |
| ▸ | ERCC4 | Q92889 | 4/20 | 0.58 |
| ▸ | ARG1 | P05089 | 1/20 | 0.52 |
| ▸ | MAPT | P10636 | 3/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.46 |
| ▸ | POLB | P06746 | 2/20 | 0.46 |
| ▸ | GAA | P10253 | 2/20 | 0.46 |
| ▸ | RGS12 | O14924 | 2/20 | 0.46 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.46 |
| ▸ | LMNA | P02545 | 1/20 | 0.46 |
| ▸ | HPGD | P15428 | 1/20 | 0.46 |
| ▸ | TSHR | P16473 | 1/20 | 0.46 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.46 |
| ▸ | APEX1 | P27695 | 1/20 | 0.46 |
| ▸ | THPO | P40225 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL851008 | 0.98 | ERCC1 (0.60) | ERCC1ERCC4ARG1MAPTKDM4E | |
| SCHEMBL11532507 | 0.81 | THRA (0.46) | ERCC1ERCC4MAPTRGS12TDP1 | |
| SCHEMBL156253 | 0.81 | ALDH1A1 (0.60) | MAPTKDM4ERGS12TDP1HPGD | |
| SCHEMBL11532312 | 0.81 | HSD17B14 (0.50) | ERCC1ERCC4MAPTKDM4ERGS12 | |
| SCHEMBL15933411 | 0.81 | ALDH1A1 (0.53) | ERCC1ERCC4MAPTPOLBGAA | |
| SCHEMBL1930853 | 0.81 | EGFR (0.53) | ERCC1ERCC4MAPTKDM4EPOLB | |
| SCHEMBL155359 | 0.81 | KMT2A (0.53) | ERCC1ERCC4MAPTKDM4EPOLB | |
| SCHEMBL4312066 | 0.81 | THRA (0.52) | ERCC1ERCC4MAPTPOLBGAA | |
| SCHEMBL4761809 | 0.81 | ALDH1A1 (0.44) | ERCC1ERCC4MAPTPOLBGAA | |
| SCHEMBL12274773 | 0.81 | XDH (0.42) | ERCC1ERCC4MAPTGAARGS12 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0499376-A1 | Precipitation-induced asymmetric transformation of chiral alpha-amino acids and salts thereof | HOECHST CELANESE CORPORATION (US) | 1992-08-19 | — | — | EP | disclosed |
| EP-0173921-B1 | PROCESS FOR THE RACEMIZATION OF AN ALPHA-AMINO ACID | BEECHAM GROUP PLC (GB) | 1988-05-18 | — | — | EP | disclosed |
| US-4647692-A | Racemization and resolution of α-amino acids | BEECHAM GROUP P.L.C. (GB) | 1987-03-03 | — | — | US | disclosed |
| EP-0173921-A1 | Process for the racemization of an alpha-amino acid | BEECHAM GROUP PLC (GB) | 1986-03-12 | — | — | EP | disclosed |