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 | 1/20 | 0.53 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.52 |
| ▸ | HTR3A known ✓ | P46098 | 1/20 | 0.47 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.52 |
| ▸ | TP53 | P04637 | 3/20 | 0.52 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.52 |
| ▸ | MAPT | P10636 | 3/20 | 0.52 |
| ▸ | HPGD | P15428 | 2/20 | 0.52 |
| ▸ | POLB | P06746 | 2/20 | 0.52 |
| ▸ | GAA | P10253 | 2/20 | 0.52 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.52 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.52 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.52 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.52 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.52 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.48 |
| ▸ | PTGIR | P43119 | 2/20 | 0.47 |
| ▸ | LMNA | P02545 | 1/20 | 0.47 |
| ▸ | PKM | P14618 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| SCHEMBL10359074 | 0.99 | ACHE (0.53) | ACHEHSD17B10TP53KDM4EALDH1A1 | |
| SCHEMBL9876895 | 0.98 | TP53 (0.54) | ACHEHSD17B10TP53KDM4EALDH1A1 | |
| SCHEMBL9877032 | 0.93 | ALDH1A1 (0.48) | ACHEHSD17B10TP53KDM4EALDH1A1 | |
| SCHEMBL9876879 | 0.91 | ALDH1A1 (0.48) | ACHEHSD17B10TP53KDM4EALDH1A1 | |
| Water SCHEMBL9878580 | 0.84 | KMT2A (0.60) | HSD17B10TP53KDM4EALDH1A1MAPT | |
| SCHEMBL9877935 | 0.83 | PTGIR (0.53) | TP53ALDH1A1POLBMAPK1KMT2A | |
| SCHEMBL9877283 | 0.81 | PTGIR (0.51) | TP53PTGIR | |
| Hydrochloric Acid SCHEMBL9877683 | 0.80 | PTGIR (0.47) | TP53KDM4EALDH1A1MAPTMAPK1 | |
| SCHEMBL10359758 | 0.79 | PTGIR (0.49) | TP53ALDH1A1MAPTMAPK1KMT2A | |
| SCHEMBL10359077 | 0.79 | PTGIR (0.49) | HSD17B10TP53KDM4EALDH1A1HPGD |
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 |
|---|---|---|---|---|---|---|---|
| US-4988725-A | Cardiovascular disorders, antiarrhythmia agents | STERLING DRUG INC. (US) | 1991-01-29 | — | — | US | disclosed |
| EP-0299407-B1 | 1H-PYRAZOLE-1-ALKANAMIDES AND PREPARATION USEFUL AS ANTIARRHYTHMIC AGENTS | STERLING DRUG INC. (US) | 1990-10-24 | — | — | EP | disclosed |
| EP-0388690-A1 | Azole-1-alkanamides as antiarrhytmic agents and preparation thereof | STERLING DRUG INC. (US) | 1990-09-26 | — | — | EP | disclosed |
| EP-0388654-A2 | Azole-1-alkanamides as antiarrhythmic agents and preparation thereof | STERLING DRUG INC. (US) | 1990-09-26 | — | — | EP | disclosed |
| US-4916150-A | 1H-pyrazole-1-alkanamines antiarrhythmic compositions and use | STERLING DRUG INC. (US) | 1990-04-10 | — | — | US | disclosed |
| US-4898880-A | N-(heterocycle)alkyl)-1H-pyrazole-1-alkanamides as antiarrhythmic agents, compositions and use | STERLING DRUG INC. (US) | 1990-02-06 | — | — | US | disclosed |
| US-4870095-A | 1H-pyrazole-1-alkanamides, antiarrhythmic compositions and use | STERLING DRUG, INC. (US) | 1989-09-26 | — | — | US | disclosed |
| EP-0299407-A1 | 1H-pyrazole-1-alkanamides and preparation useful as antiarrhythmic agents | STERLING DRUG INC. (US) | 1989-01-18 | — | — | EP | disclosed |