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 | |
|---|---|---|---|---|
| ▸ | PDE4B known ✓ | Q07343 | 1/20 | 0.44 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.44 |
| ▸ | EGFR known ✓ | P00533 | 2/20 | 0.42 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.40 |
| ▸ | DHFR known ✓ | P00374 | 1/20 | 0.39 |
| ▸ | PDGFRA | P16234 | 1/20 | 0.47 |
| ▸ | HTT | P42858 | 2/20 | 0.47 |
| ▸ | FGFR2 | P21802 | 1/20 | 0.42 |
| ▸ | POLB | P06746 | 1/20 | 0.42 |
| ▸ | RAD52 | P43351 | 1/20 | 0.42 |
| ▸ | GAK | O14976 | 2/20 | 0.41 |
| ▸ | RIPK2 | O43353 | 2/20 | 0.41 |
| ▸ | COQ8A | Q8NI60 | 2/20 | 0.41 |
| ▸ | NLK | Q9UBE8 | 2/20 | 0.41 |
| ▸ | PTK6 | Q13882 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 3/20 | 0.40 |
| ▸ | RAB9A | P51151 | 2/20 | 0.40 |
| ▸ | NPC1 | O15118 | 1/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.40 |
| ▸ | MAPT | P10636 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| SCHEMBL8559967 | 0.99 | PDGFRA (0.48) | PDGFRAHTTPDE4BPDE4DFGFR2 | |
| Hydrochloric Acid SCHEMBL8566059 | 0.98 | HTT (0.50) | PDGFRAHTTPDE4BPDE4DFGFR2 | |
| SCHEMBL8560347 | 0.87 | ERBB2 (0.52) | HTTFGFR2EGFRPOLBRAD52 | |
| SCHEMBL8327641 | 0.86 | POLB (0.37) | PDGFRAPDE4DEGFRPOLBGAK | |
| SCHEMBL8567323 | 0.86 | MAPKAPK2 (0.46) | PDGFRAEGFRPOLBGAKRIPK2 | |
| Hydrochloric Acid SCHEMBL8566240 | 0.86 | ERBB2 (0.51) | HTTFGFR2EGFRPOLBRAD52 | |
| SCHEMBL8558937 | 0.85 | ADRA1D (0.44) | FGFR2POLBGAKRIPK2COQ8A | |
| SCHEMBL8565860 | 0.85 | POLB (0.54) | PDE4BPDE4DPOLBRAD52LMNA | |
| Hydrochloric Acid SCHEMBL8561797 | 0.84 | ADRA1D (0.44) | FGFR2POLBGAKRIPK2COQ8A | |
| Hydrochloric Acid SCHEMBL8567040 | 0.84 | LMNA (0.54) | PDE4BPDE4DPOLBRAD52LMNA |
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-0705260-B1 | CONDENSED 4-AMINOPYRIDINES WITH ANTIRHEUMATIC ACTIVITY | KNOLL AG (DE) | 1999-03-03 | — | — | EP | disclosed |
| US-5780482-A | TREATING RHEUMATIC DISEASES | KNOLL AKTIENGESELLSCHAFT (DE) | 1998-07-14 | — | — | US | disclosed |
| WO-1995000511-A1 | CONDENSED 4-AMINOPYRIDINES WITH ANTIRHEUMATIC ACTIVITY | KNOLL AG (DE) | 1995-01-05 | — | — | WO | disclosed |