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 | |
|---|---|---|---|---|
| ▸ | PDE3B known ✓ | Q13370 | 5/20 | 0.49 |
| ▸ | PDE3A known ✓ | Q14432 | 5/20 | 0.49 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.39 |
| ▸ | PDE4B known ✓ | Q07343 | 1/20 | 0.38 |
| ▸ | PIK3CD known ✓ | O00329 | 1/20 | 0.38 |
| ▸ | PIK3CA known ✓ | P42336 | 1/20 | 0.38 |
| ▸ | PIK3CB known ✓ | P42338 | 1/20 | 0.38 |
| ▸ | PIK3CG known ✓ | P48736 | 1/20 | 0.38 |
| ▸ | FLT1 known ✓ | P17948 | 1/20 | 0.37 |
| ▸ | FLT4 known ✓ | P35916 | 1/20 | 0.37 |
| ▸ | KDR known ✓ | P35968 | 1/20 | 0.37 |
| ▸ | PDGFRB known ✓ | P09619 | 1/20 | 0.36 |
| ▸ | CHEK1 | O14757 | 1/20 | 0.39 |
| ▸ | LMNA | P02545 | 1/20 | 0.39 |
| ▸ | PABPC1 | P11940 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | USP30 | Q70CQ3 | 3/20 | 0.37 |
| ▸ | AURKA | O14965 | 1/20 | 0.37 |
| ▸ | TTK | P33981 | 1/20 | 0.37 |
| ▸ | AURKB | Q96GD4 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL11233741 | 1.00 | PDE3B (0.49) | PDE3BPDE3ACHEK1MEN1LMNA | |
| SCHEMBL11336866 | 0.98 | PDE3B (0.50) | PDE3BPDE3ACHEK1MEN1LMNA | |
| SCHEMBL11158720 | 0.82 | LMNA (0.59) | PDE3BPDE3AMEN1LMNAPABPC1 | |
| SCHEMBL11225776 | 0.82 | PDE3B (0.43) | PDE3BPDE3AMEN1KMT2APDE4B | |
| SCHEMBL11230744 | 0.79 | RAB9A (0.46) | PDE3BPDE3AMEN1KMT2APDE4B | |
| SCHEMBL11244626 | 0.77 | PDE3B (0.49) | PDE3BPDE3ACHEK1LMNAPIK3CD | |
| SCHEMBL11236546 | 0.74 | PDE3B (0.53) | PDE3BPDE3ALMNAPDE4BAURKB | |
| SCHEMBL11157645 | 0.73 | PDE3B (0.49) | PDE3BPDE3AMEN1LMNAPABPC1 | |
| SCHEMBL11233887 | 0.73 | PDE3B (0.38) | PDE3BPDE3ACHEK1LMNAPDE4B | |
| Hydrochloric Acid SCHEMBL11353285 | 0.72 | PDE3B (0.45) | PDE3BPDE3AMEN1LMNAPABPC1 |
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-4309537-A | Production of imidazo[4,5-b]pyridin-2-ones or thiones | STERLING DRUG INC. (US) | 1982-01-05 | — | — | US | disclosed |
| US-4297360-A | 5-(Pyridinyl)pyridine-2,3-diamines, preparation thereof and their cardiotonic use | STERLING DRUG INC. (US) | 1981-10-27 | — | — | US | disclosed |
| US-4294837-A | 1,3-Dihydro-6-(pyridinyl)-2H-imidazo[4,5-b]pyridin-2-ones and -imidazo[4,5-b]pyridine-2-thiones and their cardiotonic use | STERLING DRUG INC. (US) | 1981-10-13 | — | — | US | disclosed |