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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SLC6A4 known ✓ | P31645 | 17/20 | 0.88 |
| ▸ | SLC6A3 known ✓ | Q01959 | 17/20 | 0.88 |
| ▸ | SLC6A2 known ✓ | P23975 | 8/20 | 0.63 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.62 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.62 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.62 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.62 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.62 |
| ▸ | OPRK1 known ✓ | P41145 | 1/20 | 0.62 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.62 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.94 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.94 |
| ▸ | TSHR | P16473 | 2/20 | 0.94 |
| ▸ | TP53 | P04637 | 1/20 | 0.94 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.62 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.61 |
| ▸ | LMNA | P02545 | 1/20 | 0.61 |
| ▸ | MAPT | P10636 | 1/20 | 0.61 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.61 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL10336934 | 0.98 | CYP3A4 (0.97) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| SCHEMBL2378403 | 0.98 | CYP3A4 (0.97) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| SCHEMBL2379467 | 0.98 | CYP3A4 (0.97) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| SCHEMBL682189 | 0.98 | CYP3A4 (0.97) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| Hydrochloric Acid SCHEMBL2105 | 0.97 | CYP3A4 (1.00) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| SCHEMBL3517972 | 0.94 | SLC6A4 (1.00) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| SCHEMBL15065547 | 0.92 | SLC6A3 (0.85) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| Hydrochloric Acid SCHEMBL8008081 | 0.87 | CYP3A4 (0.76) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| SCHEMBL4606333 | 0.86 | CYP3A4 (0.76) | CYP3A4ALOX15TSHRTP53SLC6A4 | |
| Hydrochloric Acid SCHEMBL6419503 | 0.85 | CYP3A4 (0.78) | CYP3A4ALOX15TSHRTP53SLC6A4 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0230742-B1 | N,N-dimethyl-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutylamine hydrochloride monohydrate and pharmaceutical compositions containing it | The Boots Company PLC (GB) | 1990-09-26 | — | — | EP | claimed |