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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 3/20 | 0.44 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.41 |
| ▸ | TDP1 | Q9NUW8 | 6/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.52 |
| ▸ | TP53 | P04637 | 2/20 | 0.52 |
| ▸ | CYP2A6 | P11509 | 3/20 | 0.47 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.47 |
| ▸ | RAPGEF4 | Q8WZA2 | 3/20 | 0.46 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.42 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.41 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.41 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.41 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 1/20 | 0.41 |
| ▸ | GAA | P10253 | 1/20 | 0.41 |
| ▸ | HPGD | P15428 | 1/20 | 0.41 |
| ▸ | NPC1 | O15118 | 1/20 | 0.39 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.39 |
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 SCHEMBL5175477 | 1.00 | TDP1 (0.52) | TDP1ALDH1A1TP53CYP2A6CYP1A2 | |
| SCHEMBL1135726 | 0.97 | TDP1 (0.55) | TDP1ALDH1A1TP53CYP2A6CYP1A2 | |
| SCHEMBL29365203 | 0.97 | — | — | |
| SCHEMBL19744496 | 0.97 | TDP1 (0.55) | TDP1ALDH1A1TP53CYP2A6CYP1A2 | |
| SCHEMBL60541 | 0.97 | — | — | |
| SCHEMBL1513165 | 0.93 | TDP1 (0.52) | TDP1ALDH1A1TP53CYP2A6CYP1A2 | |
| Methane SCHEMBL28558734 | 0.93 | TDP1 (0.52) | TDP1ALDH1A1TP53CYP2A6CYP1A2 | |
| SCHEMBL5178966 | 0.93 | TDP1 (0.52) | TDP1ALDH1A1TP53CYP2A6CYP1A2 | |
| SCHEMBL8117972 | 0.93 | TDP1 (0.52) | TDP1ALDH1A1TP53CYP2A6CYP1A2 | |
| SCHEMBL31498554 | 0.93 | TDP1 (0.52) | TDP1ALDH1A1TP53CYP2A6CYP1A2 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103265396-B | Method for preparing 2,6-dimethyl naphthalene by alkylation reaction of MgAPO-11 molecular sieve catalytic naphthalene | UNIV HEILONGJIANG | 2015-03-11 | — | — | CN | disclosed |
| CN-102746101-B | Method for preparing 2,6-dimethylnaphthalene by catalyzing naphthalene alkylation reaction with CoAPO-11 molecular sieve | UNIV HEILONGJIANG | 2015-02-25 | — | — | CN | disclosed |
| CN-102746102-B | Preparation method of 2,6-DiMethylnaphthalene (DMN) by using SAPO-11 molecular sieve | UNIV HEILONGJIANG | 2015-01-21 | — | — | CN | disclosed |
| CN-102491868-B | Method for catalyzing and preparing 2, 6-dimethylnaphalene by utilizing SAPO-31 molecular sieve | UNIV HEILONGJIANG | 2014-06-11 | — | — | CN | disclosed |
| CN-103265396-A | Method for preparing 2,6-dimethyl naphthalene by alkylation reaction of MgAPO-11 molecular sieve catalytic naphthalene | UNIV HEILONGJIANG | 2013-08-28 | — | — | CN | disclosed |