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 | 0.40 |
| ▸ | ESR1 known ✓ | P03372 | 2/20 | 0.40 |
| ▸ | ESR2 known ✓ | Q92731 | 2/20 | 0.40 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.39 |
| ▸ | MYC | P01106 | 1/20 | 0.50 |
| ▸ | SLC1A3 | P43003 | 1/20 | 0.44 |
| ▸ | SLC1A2 | P43004 | 1/20 | 0.44 |
| ▸ | SLC1A1 | P43005 | 1/20 | 0.44 |
| ▸ | RAPGEF4 | Q8WZA2 | 1/20 | 0.43 |
| ▸ | SUMO2 | P61956 | 1/20 | 0.41 |
| ▸ | SUMO1 | P63165 | 1/20 | 0.41 |
| ▸ | SENP7 | Q9BQF6 | 1/20 | 0.41 |
| ▸ | SENP3 | Q9H4L4 | 1/20 | 0.41 |
| ▸ | SENP2 | Q9HC62 | 1/20 | 0.41 |
| ▸ | SENP1 | Q9P0U3 | 1/20 | 0.41 |
| ▸ | HSD11B1 | P28845 | 1/20 | 0.41 |
| ▸ | TSHR | P16473 | 2/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.40 |
| ▸ | GAA | P10253 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL29811409 | 0.98 | MYC (0.52) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| Water SCHEMBL7115 | 0.98 | MYC (0.52) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| Water SCHEMBL3917281 | 0.98 | MYC (0.52) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| Water SCHEMBL8126703 | 0.98 | MYC (0.52) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| Water SCHEMBL1739275 | 0.98 | MYC (0.52) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| Water SCHEMBL12984164 | 0.95 | MYC (0.50) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| Water SCHEMBL28847082 | 0.95 | MYC (0.50) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| Water SCHEMBL11621674 | 0.95 | MYC (0.50) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| SCHEMBL29392580 | 0.95 | MYC (0.53) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 | |
| SCHEMBL1748 | 0.95 | MYC (0.53) | MYCSLC1A3SLC1A2SLC1A1RAPGEF4 |
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 |
|---|---|---|---|---|---|---|---|
| US-6852710-B2 | 2-alkoxyestradiol analogs with antiproliferative and antimitotic activity | SOUTHWEST FOUNDATION FOR BIOMEDICAL RESEARCH (US) | 2005-02-08 | — | — | US | disclosed |
| US-20030229061-A1 | Novel 2-alkoxyestradiol analogs with antiproliferative and antimitotic activity | SOUTHWEST FOUNDATION FOR BIOMEDICAL RESEARCH | 2003-12-11 | — | — | US | disclosed |
| US-6593321-B2 | Compounds to inhibit undesired cell proliferation and tumor growth. Additionally, methods are disclosed of treating diseases associated with undesired angiogenesis and undesired proliferation, and methods of treating infectious disease | SOUTHWEST FOUNDATION FOR BIOMEDICAL RESEARCH | 2003-07-15 | — | — | US | disclosed |
| US-20030096799-A1 | Novel 2-alkoxyestradiol analogs with antiproliferative and antimitotic activity | SOUTHWEST FOUNDATION FOR BIOMEDICAL RESEARCH | 2003-05-22 | — | — | US | disclosed |
| WO-2002100877-A1 | NOVEL 2-ALKOXYESTRADIOL ANALOGS WITH ANTIPROLIFERATIVE AND ANTIMITOTIC ACTIVITY | SOUTHWEST FOUNDATION FOR BIOMEDICAL RESEARCH (US) | 2002-12-19 | — | — | WO | 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 (2 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-20030096799-A1 | Novel 2-alkoxyestradiol analogs with antiproliferative and antimitotic activity | HSD17B11, CDC42, TUBB1 | MEN1 1648/4885ESR1 200/4885ESR2 36/4885 |
| US-20030229061-A1 | Novel 2-alkoxyestradiol analogs with antiproliferative and antimitotic activity | HSD17B11, CDC42, TUBB1 | MEN1 1648/4885ESR1 200/4885ESR2 36/4885 |
“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.