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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.54 |
| ▸ | ERBB2 known ✓ | P04626 | 2/20 | 0.54 |
| ▸ | CHRM2 known ✓ | P08172 | 2/20 | 0.54 |
| ▸ | CHRM4 known ✓ | P08173 | 2/20 | 0.54 |
| ▸ | CHRM5 known ✓ | P08912 | 2/20 | 0.54 |
| ▸ | ADRA2A known ✓ | P08913 | 2/20 | 0.54 |
| ▸ | CHRM1 known ✓ | P11229 | 2/20 | 0.54 |
| ▸ | ADRA2B known ✓ | P18089 | 2/20 | 0.54 |
| ▸ | ADRA2C known ✓ | P18825 | 2/20 | 0.54 |
| ▸ | CHRM3 known ✓ | P20309 | 2/20 | 0.54 |
| ▸ | ACHE known ✓ | P22303 | 2/20 | 0.54 |
| ▸ | SLC6A2 known ✓ | P23975 | 2/20 | 0.54 |
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.54 |
| ▸ | HTR2C known ✓ | P28335 | 2/20 | 0.54 |
| ▸ | SLC6A4 known ✓ | P31645 | 2/20 | 0.54 |
| ▸ | SLC6A3 known ✓ | Q01959 | 2/20 | 0.54 |
| ▸ | ADRB2 known ✓ | P07550 | 2/20 | 0.54 |
| ▸ | ADRB1 known ✓ | P08588 | 2/20 | 0.54 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.54 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.54 |
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 | |
|---|---|---|---|---|
| SCHEMBL171239 | 0.99 | SMN1; SMN2 (0.59) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| Hydrochloric Acid SCHEMBL16993807 | 0.97 | SMN1; SMN2 (0.57) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL4314095 | 0.82 | CYP3A4 (0.64) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL13932431 | 0.82 | CYP3A4 (0.64) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL10037912 | 0.82 | SMN1; SMN2 (0.64) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL26132824 | 0.82 | CYP3A4 (0.64) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL16326281 | 0.81 | TSHR (0.61) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL19382463 | 0.81 | SMN1; SMN2 (0.62) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL9632628 | 0.81 | SMN1; SMN2 (0.62) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 | |
| SCHEMBL1091879 | 0.81 | CYP3A4 (0.82) | SMN1; SMN2CYP3A4ALDH1A1TDP1MEN1 |
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 |
|---|---|---|---|---|---|---|---|
| US-6740326-B1 | WATER-FREE TOPICAL APPLICATION COMPOSITION FOR TREATMENT OF NAIL DISEASES AND NAIL CARE CONSISTING OF ANTIMYCOTIC AGENT AND LOWER ALKYL ESTER OF LACTIC ACID, MALIC ACID, TARTARIC ACID OR CITRIC ACID AS PENETRATION PROMOTING CARRIER | BIOEQUAL AG (CH) | 2004-05-25 | — | — | US | disclosed |