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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 3/20 | 0.38 |
| ▸ | THRB known ✓ | P10828 | 2/20 | 0.38 |
| ▸ | PDE3B known ✓ | Q13370 | 1/20 | 0.36 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.36 |
| ▸ | ABL1 known ✓ | P00519 | 1/20 | 0.35 |
| ▸ | TRIM24 | O15164 | 1/20 | 0.48 |
| ▸ | TRIM33 | Q9UPN9 | 1/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 5/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.46 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.46 |
| ▸ | ERN1 | O75460 | 2/20 | 0.42 |
| ▸ | CYP11B1 | P15538 | 1/20 | 0.40 |
| ▸ | CYP11B2 | P19099 | 1/20 | 0.40 |
| ▸ | LMNA | P02545 | 2/20 | 0.38 |
| ▸ | BLM | P54132 | 2/20 | 0.38 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.38 |
| ▸ | IDO1 | P14902 | 4/20 | 0.38 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.38 |
| ▸ | NPC1 | O15118 | 1/20 | 0.38 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL14841031 | 0.98 | TRIM24 (0.50) | TRIM24TRIM33KMT2AALDH1A1SMN1; SMN2 | |
| SCHEMBL4650076 | 0.85 | TRIM24 (0.52) | TRIM24TRIM33KMT2AALDH1A1SMN1; SMN2 | |
| SCHEMBL29773795 | 0.82 | TRIM24 (0.61) | TRIM24TRIM33KMT2AALDH1A1SMN1; SMN2 | |
| SCHEMBL29285316 | 0.81 | TRIM24 (0.48) | TRIM24TRIM33KMT2AALDH1A1SMN1; SMN2 | |
| SCHEMBL11437932 | 0.80 | TRIM24 (0.56) | TRIM24TRIM33KMT2AALDH1A1SMN1; SMN2 | |
| SCHEMBL3719104 | 0.80 | POLB (0.48) | TRIM24TRIM33KMT2AALDH1A1MAPK14 | |
| SCHEMBL19154063 | 0.80 | TRIM24 (0.47) | TRIM24TRIM33KMT2AALDH1A1SMN1; SMN2 | |
| SCHEMBL30479918 | 0.80 | TRIM24 (0.47) | TRIM24TRIM33KMT2AALDH1A1SMN1; SMN2 | |
| SCHEMBL13388189 | 0.80 | TRPV1 (0.48) | TRIM24TRIM33 | |
| SCHEMBL7554021 | 0.77 | TRIM24 (0.44) | TRIM24TRIM33KMT2AERN1CYP11B1 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2023175591-A1 | METHODS OF TREATING NEUROLOGICAL DISEASES | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2023-09-21 | — | — | WO | disclosed |
| US-10829474-B2 | Method for producing heterocyclic compound | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2020-11-10 | — | — | US | disclosed |
| US-20200172509-A1 | METHOD FOR PRODUCING HETEROCYCLIC COMPOUND | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2020-06-04 | — | — | US | disclosed |
| US-10562881-B2 | Method for producing heterocyclic compound | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2020-02-18 | — | — | US | disclosed |
| US-20180297980-A1 | METHOD FOR PRODUCING HETEROCYCLIC COMPOUND | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2018-10-18 | — | — | US | disclosed |