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 | |
|---|---|---|---|---|
| ▸ | JAK2 known ✓ | O60674 | 1/20 | 0.36 |
| ▸ | ROCK2 known ✓ | O75116 | 1/20 | 0.36 |
| ▸ | GSK3A known ✓ | P49840 | 1/20 | 0.36 |
| ▸ | GSK3B known ✓ | P49841 | 1/20 | 0.36 |
| ▸ | JAK3 known ✓ | P52333 | 1/20 | 0.36 |
| ▸ | ROCK1 known ✓ | Q13464 | 1/20 | 0.36 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.36 |
| ▸ | BTK known ✓ | Q06187 | 1/20 | 0.35 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.35 |
| ▸ | ADORA2B known ✓ | P29275 | 1/20 | 0.35 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.35 |
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.34 |
| ▸ | NOS3 | P29474 | 2/20 | 0.47 |
| ▸ | NOS2 | P35228 | 2/20 | 0.47 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.44 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.44 |
| ▸ | LIMK1 | P53667 | 1/20 | 0.42 |
| ▸ | IKBKB | O14920 | 2/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.38 |
| ▸ | CDC7 | O00311 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL30631992 | 0.98 | NOS3 (0.48) | NOS3NOS2SIRT3TDP1LIMK1 | |
| SCHEMBL1437221 | 0.98 | NOS3 (0.48) | NOS3NOS2SIRT3TDP1LIMK1 | |
| Hydrochloric Acid SCHEMBL16741076 | 0.96 | NOS3 (0.47) | NOS3NOS2SIRT3TDP1LIMK1 | |
| Succinic Acid SCHEMBL28878211 | 0.88 | NOS3 (0.40) | NOS3NOS2SIRT3TDP1LIMK1 | |
| SCHEMBL19439221 | 0.80 | SIRT3 (0.44) | SIRT3TDP1IKBKBKMT2ACDC7 | |
| SCHEMBL17706554 | 0.80 | SIRT3 (0.44) | NOS3NOS2SIRT3TDP1LIMK1 | |
| SCHEMBL11870742 | 0.80 | SIRT3 (0.44) | NOS3NOS2SIRT3TDP1LIMK1 | |
| SCHEMBL15757457 | 0.80 | NOS2 (0.52) | NOS3NOS2SIRT3TDP1LIMK1 | |
| SCHEMBL31408890 | 0.80 | MAP2K3 (0.42) | NOS3NOS2SIRT3TDP1LIMK1 | |
| SCHEMBL7199668 | 0.79 | KDM4E (0.47) | NOS3NOS2KMT2AKDM4ELMNA |
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 |
|---|---|---|---|---|---|---|---|
| EP-3852879-A1 | N-SUBSTITUTED-DIOXOCYCLOBUTENYLAMINO-3-HYDROXY-PICOLINAMIDES USEFUL AS CCR6 INHIBITORS | Pfizer Inc. (US) | 2021-07-28 | — | — | EP | disclosed |
| WO-2020058869-A1 | N-SUBSTITUTED-DIOXOCYCLOBUTENYLAMINO-3-HYDROXY-PICOLINAMIDES USEFUL AS CCR6 INHIBITORS | PFIZER INC. (US) | 2020-03-26 | — | — | WO | disclosed |