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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.51 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.50 |
| ▸ | CCNE2 | O96020 | 1/20 | 0.48 |
| ▸ | CCNE1 | P24864 | 1/20 | 0.48 |
| ▸ | CDK2 | P24941 | 1/20 | 0.48 |
| ▸ | SLC18A3 | Q16572 | 1/20 | 0.47 |
| ▸ | RORC | P51449 | 1/20 | 0.47 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.46 |
| ▸ | MBTD1 | Q05BQ5 | 1/20 | 0.44 |
| ▸ | L3MBTL3 | Q96JM7 | 1/20 | 0.44 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.44 |
| ▸ | SMARCA2 | P51531 | 1/20 | 0.44 |
| ▸ | SMARCA4 | P51532 | 1/20 | 0.44 |
| ▸ | PBRM1 | Q86U86 | 1/20 | 0.44 |
| ▸ | CNR1 | P21554 | 1/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.43 |
| ▸ | KCNMA1 | Q12791 | 1/20 | 0.42 |
| ▸ | AR | P10275 | 1/20 | 0.41 |
| ▸ | TSHR | P16473 | 1/20 | 0.41 |
| ▸ | POLB | P06746 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL6628944 | 0.98 | ALDH1A1 (0.53) | ALDH1A1NOTUMCCNE2CCNE1CDK2 | |
| Hydrochloric Acid SCHEMBL28187302 | 0.96 | ALDH1A1 (0.51) | ALDH1A1NOTUMCCNE2CCNE1CDK2 | |
| SCHEMBL17392707 | 0.86 | NOTUM (0.59) | ALDH1A1NOTUMSLC18A3RORCMBTD1 | |
| SCHEMBL6398487 | 0.86 | NOTUM (0.59) | ALDH1A1NOTUMSLC18A3RORCMBTD1 | |
| SCHEMBL3436548 | 0.86 | NOTUM (0.59) | ALDH1A1NOTUMSLC18A3RORCMBTD1 | |
| SCHEMBL31058330 | 0.86 | ALDH1A1 (0.43) | ALDH1A1NOTUMCCNE2CCNE1CDK2 | |
| SCHEMBL4536703 | 0.81 | TDP1 (0.44) | ALDH1A1CCNE2CCNE1CDK2RORC | |
| SCHEMBL14637847 | 0.80 | RORC (0.41) | ALDH1A1CCNE2CCNE1CDK2RORC | |
| SCHEMBL3027755 | 0.80 | USP2 (0.42) | ALDH1A1CCNE2CCNE1CDK2RORC | |
| SCHEMBL2019193 | 0.80 | MAPT (0.53) | ALDH1A1CCNE2CCNE1CDK2RORC |
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 |
|---|---|---|---|---|---|---|---|
| CN-101151247-A | 3,4, 5-substituted piperidines as renin inhibitors | SPEEDEL EXPERIMENTA AG (CH) | 2008-03-26 | — | — | CN | disclosed |
| CN-101151263-A | Substituted piperidines as renin inhibitors | SPEEDEL EXPERIMENTA AG (CH) | 2008-03-26 | — | — | CN | disclosed |