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 | |
|---|---|---|---|---|
| ▸ | TUBB4A known ✓ | P04350 | 2/20 | 0.43 |
| ▸ | TUBB known ✓ | P07437 | 2/20 | 0.43 |
| ▸ | TUBA3C known ✓ | P0DPH7 | 2/20 | 0.43 |
| ▸ | TUBA1B known ✓ | P68363 | 2/20 | 0.43 |
| ▸ | TUBA4A known ✓ | P68366 | 2/20 | 0.43 |
| ▸ | TUBB4B known ✓ | P68371 | 2/20 | 0.43 |
| ▸ | TUBB3 known ✓ | Q13509 | 2/20 | 0.43 |
| ▸ | TUBB2A known ✓ | Q13885 | 2/20 | 0.43 |
| ▸ | TUBB8 known ✓ | Q3ZCM7 | 2/20 | 0.43 |
| ▸ | TUBA3E known ✓ | Q6PEY2 | 2/20 | 0.43 |
| ▸ | TUBA1A known ✓ | Q71U36 | 2/20 | 0.43 |
| ▸ | TUBA1C known ✓ | Q9BQE3 | 2/20 | 0.43 |
| ▸ | TUBB6 known ✓ | Q9BUF5 | 2/20 | 0.43 |
| ▸ | TUBB2B known ✓ | Q9BVA1 | 2/20 | 0.43 |
| ▸ | TUBB1 known ✓ | Q9H4B7 | 2/20 | 0.43 |
| ▸ | ABL1 known ✓ | P00519 | 3/20 | 0.42 |
| ▸ | BCR known ✓ | P11274 | 3/20 | 0.42 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.40 |
| ▸ | ALOX5 known ✓ | P09917 | 2/20 | 0.38 |
| ▸ | PTGS2 known ✓ | P35354 | 2/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL1326006 | 0.98 | ENPP2 (0.48) | ENPP2CA1CA2ALDH1A1CYP3A4 | |
| SCHEMBL29953008 | 0.85 | TUBB4A (0.40) | ENPP2CA1CA2ALDH1A1CYP3A4 | |
| SCHEMBL29636771 | 0.76 | CA1 (0.50) | ENPP2CA1CA2ALDH1A1TUBB4A | |
| SCHEMBL42032 | 0.76 | CA1 (0.50) | ENPP2CA1CA2ALDH1A1TUBB4A | |
| SCHEMBL204912 | 0.75 | PTPN1 (0.38) | ENPP2CA1CA2HPGDPTPN1 | |
| SCHEMBL841371 | 0.74 | ALDH1A1 (0.46) | ENPP2CA1CA2ALDH1A1CYP3A4 | |
| SCHEMBL29956410 | 0.74 | ALDH1A1 (0.40) | ALDH1A1HPGDMEN1KMT2ATSHR | |
| SCHEMBL29952923 | 0.74 | NQO1 (0.46) | ALDH1A1CYP3A4HPGDMEN1KMT2A | |
| SCHEMBL318375 | 0.73 | TAAR1 (0.45) | ENPP2CA1CA2ALDH1A1CYP3A4 | |
| SCHEMBL16532784 | 0.72 | MAPK1 (0.37) | ENPP2HPGDMEN1KMT2ATSHR |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20220340893-A1 | BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES | NUEVOLUTION A/S (DK) | 2022-10-27 | — | — | US | disclosed |