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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | KCNH2 | Q12809 | 3/20 | 0.46 |
| ▸ | NR4A2 | P43354 | 1/20 | 0.46 |
| ▸ | SOS1 | Q07889 | 1/20 | 0.43 |
| ▸ | NPC1 | O15118 | 1/20 | 0.36 |
| ▸ | RAB9A | P51151 | 1/20 | 0.36 |
| ▸ | TSHR | P16473 | 1/20 | 0.35 |
| ▸ | AOC3 | Q16853 | 3/20 | 0.35 |
| ▸ | CDK4 | P11802 | 3/20 | 0.35 |
| ▸ | CDK6 | Q00534 | 2/20 | 0.34 |
| ▸ | DYRK1A | Q13627 | 1/20 | 0.34 |
| ▸ | TRPC5 | Q9UL62 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.33 |
| ▸ | MAPT | P10636 | 2/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.33 |
| ▸ | SSTR5 | P35346 | 1/20 | 0.33 |
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 SCHEMBL9876758 | 1.00 | KCNH2 (0.46) | KCNH2NR4A2SOS1NPC1RAB9A | |
| SCHEMBL9630126 | 0.95 | KCNH2 (0.44) | KCNH2NR4A2SOS1NPC1RAB9A | |
| SCHEMBL10397086 | 0.91 | KCNH2 (0.47) | KCNH2NR4A2SOS1NPC1RAB9A | |
| SCHEMBL9697200 | 0.86 | KCNH2 (0.62) | KCNH2NR4A2SOS1NPC1RAB9A | |
| SCHEMBL9630190 | 0.84 | NPC1 (0.36) | KCNH2NR4A2NPC1RAB9ATSHR | |
| SCHEMBL27346156 | 0.83 | LMNA (0.39) | KCNH2SMN1; SMN2MAPTKDM4ESSTR5 | |
| SCHEMBL9629478 | 0.82 | KCNH2 (0.58) | KCNH2NR4A2SOS1NPC1RAB9A | |
| SCHEMBL9687534 | 0.81 | NOS2 (0.45) | TSHRCDK4SMN1; SMN2MAPTKDM4E | |
| SCHEMBL9564990 | 0.80 | NR4A2 (0.40) | KCNH2NR4A2SOS1TSHRCDK4 | |
| Noberastine SCHEMBL18424 | 0.79 | NR4A2 (0.45) | KCNH2NR4A2SOS1NPC1RAB9A |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5006527-A | Antihistamines, antiallergens | JANSSEN PHARMACEUTICA N.V. (BE) | 1991-04-09 | — | — | US | disclosed |
| US-4897401-A | N-(4-piperidinyl) bicyclic condensed 2-imidazolamine derivatives useful in treating allergic diseases | JANSSEN PHARMACEUTICAL N.V. (BE) | 1990-01-30 | — | — | US | disclosed |