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 | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 2/20 | 0.50 |
| ▸ | F3 | P13726 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.45 |
| ▸ | HTT | P42858 | 1/20 | 0.45 |
| ▸ | HPGD | P15428 | 3/20 | 0.41 |
| ▸ | LMNA | P02545 | 2/20 | 0.41 |
| ▸ | MAOB | P27338 | 2/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.39 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.39 |
| ▸ | PIM1 | P11309 | 1/20 | 0.39 |
| ▸ | PIM3 | Q86V86 | 1/20 | 0.39 |
| ▸ | PIM2 | Q9P1W9 | 1/20 | 0.39 |
| ▸ | MGAM | O43451 | 1/20 | 0.38 |
| ▸ | GAA | P10253 | 1/20 | 0.38 |
| ▸ | SI | P14410 | 1/20 | 0.38 |
| ▸ | MGAM2 | Q2M2H8 | 1/20 | 0.38 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.38 |
| ▸ | MAPT | P10636 | 2/20 | 0.37 |
| ▸ | MIF | P14174 | 1/20 | 0.37 |
| ▸ | SRD5A2 | P31213 | 2/20 | 0.37 |
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 | |
|---|---|---|---|---|
| SCHEMBL10632138 | 0.97 | CYP1A2 (0.52) | CYP1A2F3ALDH1A1HTTHPGD | |
| SCHEMBL63597 | 0.97 | CYP1A2 (0.52) | CYP1A2F3ALDH1A1HTTHPGD | |
| Butadiene SCHEMBL819611 | 0.87 | ALDH1A1 (0.46) | CYP1A2F3ALDH1A1HTTHPGD | |
| SCHEMBL5925686 | 0.86 | CYP1A2 (0.56) | CYP1A2F3ALDH1A1HTTHPGD | |
| SCHEMBL33499 | 0.86 | CYP1A2 (0.50) | CYP1A2F3ALDH1A1HTTHPGD | |
| Styrene SCHEMBL43263 | 0.85 | ALDH1A1 (0.64) | CYP1A2F3ALDH1A1HTTHPGD | |
| Styrene SCHEMBL8816355 | 0.85 | ALDH1A1 (0.64) | CYP1A2F3ALDH1A1HTTHPGD | |
| SCHEMBL1497161 | 0.85 | CYP1A2 (0.54) | CYP1A2F3ALDH1A1HTTHPGD | |
| Acrylonitrile SCHEMBL336726 | 0.85 | CYP1A2 (0.39) | CYP1A2F3ALDH1A1HTTHPGD | |
| SCHEMBL36532 | 0.84 | CYP1A2 (0.48) | CYP1A2F3ALDH1A1HTTHPGD |
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-2268747-A1 | MODIFIED PIGMENTS HAVING REDUCED PHOSPHATE RELEASE, AND DISPERSIONS AND INKJET INK COMPOSITIONS THEREFROM | Cabot Corporation (US) | 2011-01-05 | — | — | EP | disclosed |
| WO-2009117071-A1 | MODIFIED PIGMENTS HAVING REDUCED PHOSPHATE RELEASE, AND DISPERSIONS AND INKJET INK COMPOSITIONS THEREFROM | CABOT CORPORATION (US) | 2009-09-24 | — | — | WO | disclosed |
| EP-1981943-A1 | INKJET INK COMPOSITIONS COMPRISING POLYMERIC DISPERSANTS HAVING ATTACHED CHROMOPHORE GROUPS | Cabot Corporation (US) | 2008-10-22 | — | — | EP | disclosed |
| WO-2007089859-A1 | INKJET INK COMPOSITIONS COMPRISING POLYMERIC DISPERSANTS HAVING ATTACHED CHROMOPHORE GROUPS | CABOT CORPORATION (US) | 2007-08-09 | — | — | WO | disclosed |