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 | |
|---|---|---|---|---|
| ▸ | HDAC1 known ✓ | Q13547 | 7/20 | 0.68 |
| ▸ | HDAC2 known ✓ | Q92769 | 4/20 | 0.68 |
| ▸ | HDAC3 known ✓ | O15379 | 3/20 | 0.68 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 3/20 | 0.68 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 3/20 | 0.68 |
| ▸ | HDAC5 known ✓ | Q9UQL6 | 3/20 | 0.68 |
| ▸ | HDAC4 known ✓ | P56524 | 2/20 | 0.60 |
| ▸ | HDAC7 known ✓ | Q8WUI4 | 2/20 | 0.60 |
| ▸ | HDAC10 known ✓ | Q969S8 | 2/20 | 0.60 |
| ▸ | HDAC11 known ✓ | Q96DB2 | 2/20 | 0.60 |
| ▸ | HDAC9 known ✓ | Q9UKV0 | 2/20 | 0.60 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.60 |
| ▸ | SLC6A3 known ✓ | Q01959 | 1/20 | 0.60 |
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.59 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.60 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.60 |
| ▸ | KDM1A | O60341 | 1/20 | 0.59 |
| ▸ | TRPV1 | Q8NER1 | 2/20 | 0.57 |
| ▸ | HPGD | P15428 | 1/20 | 0.57 |
| ▸ | L3MBTL1 | Q9Y468 | 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 | |
|---|---|---|---|---|
| SCHEMBL6937640 | 0.98 | HDAC1 (0.70) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| SCHEMBL8113734 | 0.93 | HDAC1 (0.69) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| SCHEMBL29263701 | 0.91 | HDAC1 (0.72) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| SCHEMBL967387 | 0.86 | HDAC2 (0.68) | HDAC1HDAC2HDAC8HDAC6SMN1; SMN2 | |
| SCHEMBL722568 | 0.86 | HDAC1 (0.55) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| Hydrochloric Acid SCHEMBL562849 | 0.85 | HDAC1 (0.54) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| Phenylbutyrylhydroxamic Acid SCHEMBL27961036 | 0.83 | HDAC1 (0.96) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| SCHEMBL4112338 | 0.81 | TRPV1 (0.59) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| SCHEMBL18893638 | 0.81 | HDAC1 (0.50) | HDAC1HDAC2HDAC3HDAC8HDAC6 | |
| Phenylbutyrylhydroxamic Acid SCHEMBL1350853 | 0.81 | HDAC1 (1.00) | HDAC1HDAC2HDAC3HDAC8HDAC6 |
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-108530290-A | A kind of synthetic method of 4- phenyl -1- butyric acid | 福州华博立乐新材料科技有限公司 | 2018-09-14 | — | — | CN | disclosed |