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 | 2/20 | 0.60 |
| ▸ | HDAC3 known ✓ | O15379 | 1/20 | 0.51 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.51 |
| ▸ | HDAC2 known ✓ | Q92769 | 1/20 | 0.51 |
| ▸ | GAA | P10253 | 1/20 | 0.62 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.60 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.60 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.58 |
| ▸ | NPC1 | O15118 | 3/20 | 0.58 |
| ▸ | MAPT | P10636 | 2/20 | 0.58 |
| ▸ | HPGD | P15428 | 2/20 | 0.58 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.57 |
| ▸ | CES2 | O00748 | 1/20 | 0.56 |
| ▸ | CES1 | P23141 | 1/20 | 0.56 |
| ▸ | LMNA | P02545 | 1/20 | 0.55 |
| ▸ | RAB9A | P51151 | 2/20 | 0.54 |
| ▸ | CTSD | P07339 | 2/20 | 0.52 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.52 |
| ▸ | ERCC5 | P28715 | 1/20 | 0.52 |
| ▸ | FEN1 | P39748 | 1/20 | 0.52 |
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 | |
|---|---|---|---|---|
| SCHEMBL994062 | 0.98 | GAA (0.64) | GAAMEN1KMT2ATDP1ALDH1A1 | |
| Hydrochloric Acid SCHEMBL30605742 | 0.96 | GAA (0.62) | GAAMEN1KMT2ATDP1ALDH1A1 | |
| SCHEMBL30547074 | 0.82 | CTSD (0.63) | GAAMEN1KMT2ATDP1ALDH1A1 | |
| SCHEMBL239328 | 0.82 | CTSD (0.63) | GAAMEN1KMT2ATDP1ALDH1A1 | |
| SCHEMBL4033535 | 0.82 | MEN1 (0.68) | MEN1KMT2ATDP1NPC1MAPT | |
| SCHEMBL2646708 | 0.82 | CES2 (0.61) | GAAMEN1KMT2ATDP1ALDH1A1 | |
| SCHEMBL29970839 | 0.82 | CES2 (0.56) | GAAMEN1KMT2ATDP1ALDH1A1 | |
| SCHEMBL27995078 | 0.81 | P2RX7 (0.53) | GAAKMT2AALDH1A1MAPTALOX15 | |
| SCHEMBL6450415 | 0.80 | ALDH1A1 (0.70) | GAAMEN1KMT2ATDP1ALDH1A1 | |
| Hydrazine SCHEMBL14300720 | 0.80 | CTSD (0.61) | GAAMEN1KMT2ATDP1ALDH1A1 |
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-20240018121-A1 | NOVEL HETEROAROMATIC COMPOUNDS EXHIBITING ANTIFUNGAL ACTIVITY AND THEIR METHOD OF USE | FOX CHASE CHEMCIAL DIVERSITY CENTER, INC. (US) | 2024-01-18 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20240018121-A1 | NOVEL HETEROAROMATIC COMPOUNDS EXHIBITING ANTIFUNGAL ACTIVITY AND THEIR METHOD OF USE | ERG28, CYP51A1, MANBA | MEN1 1543/4885HDAC3 454/4885HDAC1 251/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.