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 | |
|---|---|---|---|---|
| ▸ | ADRB1 known ✓ | P08588 | 4/20 | 0.96 |
| ▸ | DRD2 known ✓ | P14416 | 2/20 | 0.72 |
| ▸ | DRD3 known ✓ | P35462 | 2/20 | 0.72 |
| ▸ | HTR1A known ✓ | P08908 | 5/20 | 0.59 |
| ▸ | HTR3A known ✓ | P46098 | 4/20 | 0.59 |
| ▸ | HTR7 known ✓ | P34969 | 4/20 | 0.56 |
| ▸ | HTR6 known ✓ | P50406 | 3/20 | 0.56 |
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.56 |
| ▸ | HTR5A known ✓ | P47898 | 2/20 | 0.56 |
| ▸ | HTR3E known ✓ | A5X5Y0 | 2/20 | 0.56 |
| ▸ | HTR3B known ✓ | O95264 | 2/20 | 0.56 |
| ▸ | HTR3D known ✓ | Q70Z44 | 2/20 | 0.56 |
| ▸ | HTR3C known ✓ | Q8WXA8 | 2/20 | 0.56 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 2/20 | 0.56 |
| ▸ | HTR1D known ✓ | P28221 | 1/20 | 0.56 |
| ▸ | HTR1B known ✓ | P28222 | 1/20 | 0.56 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.55 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.59 |
| ▸ | CYP2D6 | P10635 | 3/20 | 0.59 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.59 |
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 SCHEMBL2265022 | 0.98 | ADRB1 (0.92) | ADRB1DRD2DRD3HTR1AHTR3A | |
| SCHEMBL29446047 | 0.98 | ADRB1 (1.00) | ADRB1DRD2DRD3HTR1AHTR3A | |
| SCHEMBL230424 | 0.98 | ADRB1 (1.00) | ADRB1DRD2DRD3HTR1AHTR3A | |
| SCHEMBL5785574 | 0.98 | ADRB1 (1.00) | ADRB1DRD2DRD3HTR1AHTR3A | |
| Hydrochloric Acid SCHEMBL6577765 | 0.96 | ADRB1 (0.96) | ADRB1DRD2DRD3HTR1AHTR3A | |
| Piperazine SCHEMBL28142154 | 0.96 | ADRB1 (0.96) | ADRB1DRD2DRD3HTR1AHTR3A | |
| Bromide SCHEMBL27666738 | 0.96 | ADRB1 (0.96) | ADRB1DRD2DRD3HTR1AHTR3A | |
| Hydrochloric Acid SCHEMBL29777392 | 0.96 | ADRB1 (0.96) | ADRB1DRD2DRD3HTR1AHTR3A | |
| Hydrochloric Acid SCHEMBL184663 | 0.96 | ADRB1 (0.96) | ADRB1DRD2DRD3HTR1AHTR3A | |
| SCHEMBL3612685 | 0.90 | ADRB1 (0.85) | ADRB1DRD2DRD3HTR1AHTR3A |
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 |
|---|---|---|---|---|---|---|---|
| CN-101952286-A | Bicyclic derivatives for use in the treatment of androgen receptor associated conditions | ASTRAZENECA AB | 2011-01-19 | — | — | CN | disclosed |