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 7)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR2A known ✓ | P28223 | 4/20 | 0.45 |
| ▸ | HTR2C known ✓ | P28335 | 3/20 | 0.45 |
| ▸ | HRH1 known ✓ | P35367 | 3/20 | 0.45 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.41 |
| ▸ | DRD2 known ✓ | P14416 | 14/20 | 0.40 |
| ▸ | DRD4 known ✓ | P21917 | 12/20 | 0.40 |
| ▸ | MC4R | P32245 | 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 | |
|---|---|---|---|---|
| SCHEMBL7295144 | 0.87 | HTR2A (0.51) | HTR2AHTR2CHRH1ACHEDRD2 | |
| Hydrochloric Acid SCHEMBL7338534 | 0.86 | HTR2A (0.50) | HTR2AHTR2CHRH1ACHEDRD2 | |
| SCHEMBL19262539 | 0.73 | DRD2 (0.69) | DRD2DRD4 | |
| SCHEMBL22335162 | 0.73 | DRD2 (0.69) | DRD2DRD4 | |
| SCHEMBL7290101 | 0.72 | SLC6A4 (0.46) | HTR2AHTR2CHRH1DRD2DRD4 | |
| SCHEMBL7290235 | 0.65 | MCOLN2 (0.38) | HTR2AHTR2CHRH1 | |
| SCHEMBL12891505 | 0.64 | SIGMAR1 (0.54) | ACHE | |
| SCHEMBL8819184 | 0.63 | HTR2A (0.47) | HTR2AHTR2CHRH1ACHEDRD2 | |
| SCHEMBL2546767 | 0.63 | CHRNB4 (0.40) | — | |
| SCHEMBL13815484 | 0.63 | CHRNB4 (0.40) | — |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2600863-B1 | USE OF SIGMA LIGANDS IN OPIOID-INDUCED HYPERALGESIA | ESTEVE LABOR DR (ES) | 2018-03-28 | — | — | EP | disclosed |
| EP-2646025-B1 | USE OF SIGMA LIGANDS IN BONE CANCER PAIN | ESTEVE LABOR DR (ES) | 2017-03-15 | — | — | EP | disclosed |
| EP-2531191-B1 | Sigma ligands for use in the prevention and/or treatment of postoperative pain | ESTEVE LABOR DR (ES) | 2016-03-30 | — | — | EP | disclosed |
| EP-2571501-B1 | SIGMA LIGANDS FOR THE PREVENTION AND/OR TREATMENT OF EMESIS INDUCED BY CHEMOTHERAPY OR RADIOTHERAPY | ESTEVE LABOR DR (ES) | 2016-03-02 | — | — | EP | disclosed |
| EP-2460519-A1 | Use of sigma ligands in bone cancer pain | Laboratorios Del. Dr. Esteve, S.A. (ES) | 2012-06-06 | — | — | EP | disclosed |
| EP-2415471-A1 | Use of sigma ligands in opioid-induced hyperalgesia | Laboratorios Del. Dr. Esteve, S.A. (ES) | 2012-02-08 | — | — | EP | disclosed |
| EP-2388005-A1 | Sigma ligands for the prevention and/or treatment of emesis induced by chemotherapy or radiotherapy | Laboratorios Del. Dr. Esteve, S.A. (ES) | 2011-11-23 | — | — | EP | disclosed |
| EP-2353598-A1 | Sigma ligands for use in the prevention and/or treatment of postoperative pain | Laboratorios Del. Dr. Esteve, S.A. (ES) | 2011-08-10 | — | — | EP | disclosed |