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 | |
|---|---|---|---|---|
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.63 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.63 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.63 |
| ▸ | ADRB3 known ✓ | P13945 | 1/20 | 0.63 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.63 |
| ▸ | MEN1 known ✓ | O00255 | 3/20 | 0.44 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.63 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.63 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.63 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.63 |
| ▸ | DRD1 | P21728 | 1/20 | 0.63 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.63 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.55 |
| ▸ | BLM | P54132 | 1/20 | 0.55 |
| ▸ | KMT2A | Q03164 | 5/20 | 0.50 |
| ▸ | HTT | P42858 | 2/20 | 0.50 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.49 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.49 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.49 |
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 | |
|---|---|---|---|---|
| SCHEMBL10635041 | 0.99 | CYP1A2 (0.64) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| SCHEMBL11127560 | 0.99 | CYP1A2 (0.64) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| SCHEMBL30673515 | 0.80 | CYP1A2 (0.67) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| SCHEMBL14916801 | 0.80 | CYP1A2 (0.67) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| Timolol SCHEMBL345440 | 0.79 | CYP1A2 (0.98) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| Timolol SCHEMBL8858736 | 0.79 | CYP1A2 (0.98) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| Timolol SCHEMBL8858730 | 0.79 | CYP1A2 (0.98) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| SCHEMBL18908562 | 0.78 | CYP1A2 (0.71) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| SCHEMBL10749123 | 0.78 | TDP1 (0.67) | CYP1A2ADRB2ADRB1CYP3A4HTR1A | |
| SCHEMBL12648664 | 0.78 | TDP1 (0.67) | CYP1A2ADRB2ADRB1CYP3A4HTR1A |
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 |
|---|---|---|---|---|---|---|---|
| EP-0577913-B1 | Ophthalmic composition containing timolol hemihydrate | LEIRAS OY (FI) | 1997-06-18 | — | — | EP | claimed |
| US-5496820-A | TREATMENT OF GLAUCOMA, SIDE EFFECT REDUCTION | SANTEN PHARMACEUTICAL CO., LTD. (JP) | 1996-03-05 | — | — | US | claimed |
| EP-0577913-A1 | Pharmaceutical preparation | LEIRAS OY (FI) | 1994-01-12 | — | — | EP | claimed |