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 | |
|---|---|---|---|---|
| ▸ | PPARD known ✓ | Q03181 | 7/20 | 0.37 |
| ▸ | HDAC11 known ✓ | Q96DB2 | 5/20 | 0.37 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.37 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.37 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.37 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.37 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.37 |
| ▸ | MAPT | P10636 | 1/20 | 0.37 |
| ▸ | PPARA | Q07869 | 8/20 | 0.37 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.37 |
| ▸ | PPARG | P37231 | 7/20 | 0.37 |
| ▸ | TSHR | P16473 | 4/20 | 0.37 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.37 |
| ▸ | TLR2 | O60603 | 2/20 | 0.37 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.37 |
| ▸ | FABP4 | P15090 | 2/20 | 0.37 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.37 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.37 |
| ▸ | ALOX15 | P16050 | 1/20 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL324532 | 0.99 | KMT2A (0.36) | KMT2AMAPTPPARAGPR84PPARG | |
| SCHEMBL322318 | 0.75 | FDPS (0.36) | KMT2AMEN1 | |
| SCHEMBL8031994 | 0.75 | FDPS (0.36) | KMT2AMEN1 | |
| SCHEMBL11882432 | 0.74 | GNAI3 (0.30) | — | |
| SCHEMBL15703706 | 0.74 | FDPS (0.35) | KMT2AMEN1 | |
| Hydrochloric Acid SCHEMBL10907282 | 0.74 | FDPS (0.35) | KMT2AMEN1 | |
| SCHEMBL11473176 | 0.71 | ALDH1A1 (0.40) | KMT2AALDH1A1MEN1 | |
| SCHEMBL11315464 | 0.70 | — | — | |
| Myristic Acid SCHEMBL28661860 | 0.69 | PPARG (0.50) | KMT2AMAPTPPARAGPR84PPARG | |
| Myristic Acid SCHEMBL28652570 | 0.69 | PPARG (0.50) | KMT2AMAPTPPARAGPR84PPARG |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2010631-A2 | BIOFUEL COMPOSITION AND METHOD OF PRODUCING A BIOFUEL | New Generation Biofuels, Inc. (US) | 2009-01-07 | — | — | EP | disclosed |
| WO-2007127059-A2 | BIOFUEL COMPOSITION AND METHOD OF PRODUCING A BIOFUEL | NEW GENERATION BIOFUELS, INC. (US) | 2007-11-08 | — | — | WO | disclosed |