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 | |
|---|---|---|---|---|
| ▸ | CHRM5 known ✓ | P08912 | 1/20 | 0.35 |
| ▸ | ACHE known ✓ | P22303 | 2/20 | 0.34 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.44 |
| ▸ | TSHR | P16473 | 3/20 | 0.38 |
| ▸ | MAPT | P10636 | 1/20 | 0.38 |
| ▸ | NPC1 | O15118 | 3/20 | 0.37 |
| ▸ | RAB9A | P51151 | 2/20 | 0.37 |
| ▸ | HTT | P42858 | 2/20 | 0.37 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.37 |
| ▸ | POLB | P06746 | 1/20 | 0.35 |
| ▸ | BCHE | P06276 | 2/20 | 0.34 |
| ▸ | LMNA | P02545 | 3/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.34 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.34 |
| ▸ | GAA | P10253 | 2/20 | 0.34 |
| ▸ | PKM | P14618 | 1/20 | 0.34 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.34 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.34 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.34 |
| ▸ | USP9X | Q93008 | 1/20 | 0.34 |
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 SCHEMBL4679938 | 0.87 | CYP2D6 (0.54) | CYP2D6TSHRHTTPOLBCHRM5 | |
| Water SCHEMBL4682777 | 0.86 | CYP2D6 (0.61) | CYP2D6TSHRMAPTNPC1RAB9A | |
| SCHEMBL4682838 | 0.85 | CYP2D6 (0.53) | CYP2D6TSHRMAPTNPC1RAB9A | |
| SCHEMBL4680487 | 0.84 | CYP2D6 (0.54) | CYP2D6TSHRMAPTNPC1RAB9A | |
| Hydrochloric Acid SCHEMBL4682898 | 0.81 | CYP2D6 (0.54) | CYP2D6HTTLMNASMN1; SMN2KMT2A | |
| Water SCHEMBL4680295 | 0.79 | CNR1 (0.40) | CYP2D6POLBSMN1; SMN2KMT2AGAA | |
| SCHEMBL4682534 | 0.78 | CYP2D6 (0.56) | CYP2D6TSHRNPC1RAB9AHTT | |
| Hydrochloric Acid SCHEMBL4682101 | 0.78 | CYP2D6 (0.55) | CYP2D6TSHRNPC1RAB9AHTT | |
| SCHEMBL8139276 | 0.76 | CYP2D6 (0.58) | CYP2D6TSHRPOLBCHRM5BCHE | |
| Hydrochloric Acid SCHEMBL4681812 | 0.76 | CYP2D6 (0.57) | CYP2D6TSHRPOLBCHRM5BCHE |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6319920-B1 | MUSCARINIC RECEPTOR ANTAGONIST USED IN GASTROINTESTINAL, GENITOURINARY TRACT, RESPIRATORY TRACT, CARDIOVASCULAR SYSTEM, CENTRAL NERVOUS SYSTEM DISORDERS AND IN ANESTHESIOLOGY AND OPHTHALMOLOGY | SYNTEX (U.S.A.) LLC | 2001-11-20 | — | — | US | disclosed |
| EP-1058680-A1 | 2-ARYLETHYL-(PIPERIDIN-4-YLMETHYL)AMINE DERIVATIVES AS MUSCARINIC RECEPTOR ANTAGONISTS | F. HOFFMANN-LA ROCHE AG (CH) | 2000-12-13 | — | — | EP | disclosed |
| WO-1999043657-A1 | 2-ARYLETHYL-(PIPERIDIN-4-YLMETHYL)AMINE DERIVATIVES AS MUSCARINIC RECEPTOR ANTAGONISTS | F. HOFFMANN-LA ROCHE AG (CH) | 1999-09-02 | — | — | WO | disclosed |