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 | 1/20 | 0.44 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.44 |
| ▸ | ERN1 | O75460 | 5/20 | 0.59 |
| ▸ | KMO | O15229 | 1/20 | 0.56 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.50 |
| ▸ | POLB | P06746 | 2/20 | 0.50 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.50 |
| ▸ | FOLH1 | Q04609 | 2/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.50 |
| ▸ | UNG | P13051 | 1/20 | 0.50 |
| ▸ | DDT | P30046 | 1/20 | 0.49 |
| ▸ | PTGER1 | P34995 | 1/20 | 0.48 |
| ▸ | NR1H4 | Q96RI1 | 1/20 | 0.47 |
| ▸ | PLA2G2A | P14555 | 1/20 | 0.47 |
| ▸ | RXRA | P19793 | 1/20 | 0.46 |
| ▸ | RXRB | P28702 | 1/20 | 0.46 |
| ▸ | IKBKB | O14920 | 1/20 | 0.46 |
| ▸ | NPC1 | O15118 | 1/20 | 0.44 |
| ▸ | GAA | P10253 | 1/20 | 0.44 |
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 | |
|---|---|---|---|---|
| SCHEMBL5268533 | 0.98 | ERN1 (0.60) | ERN1KMOALDH1A1POLBL3MBTL1 | |
| SCHEMBL2556740 | 0.86 | ERN1 (0.61) | ERN1KMOALDH1A1POLBL3MBTL1 | |
| SCHEMBL27966305 | 0.84 | KMO (0.56) | ERN1KMOALDH1A1POLBL3MBTL1 | |
| SCHEMBL30259065 | 0.82 | KMO (0.73) | KMOFOLH1DDTPTGER1NR1H4 | |
| SCHEMBL2213546 | 0.82 | KMO (0.73) | KMOFOLH1DDTPTGER1NR1H4 | |
| SCHEMBL1707626 | 0.81 | KMO (0.70) | KMOFOLH1DDTPTGER1NR1H4 | |
| SCHEMBL382724 | 0.81 | KMO (0.70) | KMOFOLH1DDTPTGER1NR1H4 | |
| SCHEMBL3556722 | 0.80 | ERN1 (0.53) | ERN1ALDH1A1FOLH1KDM4ETDP1 | |
| SCHEMBL29950910 | 0.80 | ERN1 (0.53) | ERN1ALDH1A1FOLH1KDM4ETDP1 | |
| SCHEMBL2574399 | 0.79 | ERN1 (0.47) | ERN1 |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8735630-B2 | Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 2014-05-27 | — | — | US | disclosed |
| US-20130178632-A1 | Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 2013-07-11 | — | — | US | disclosed |
| US-8378145-B2 | Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 2013-02-19 | — | — | US | disclosed |
| US-20090287016-A1 | Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 2009-11-19 | — | — | US | disclosed |
| US-7560596-B2 | Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 2009-07-14 | — | — | US | disclosed |
| EP-1833605-A2 | TRANSITION-METAL-CATALYZED CARBON-NITROGEN AND CARBON-CARBON BOND-FORMING REACTIONS | Massachusetts Institute of Technology (US) | 2007-09-19 | — | — | EP | disclosed |
| US-20060173186-A1 | Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 2006-08-03 | — | — | US | disclosed |
| WO-2006074315-A2 | TRANSITION-METAL-CATALYZED CARBON-NITROGEN AND CARBON-CARBON BOND-FORMING REACTIONS | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 2006-07-13 | — | — | 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 (3 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-20090287016-A1 | Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions | NBAS, APEX1, CBR3 | MEN1 1023/4885THRB 4610/4885ERN1 819/4885 |
| US-20060173186-A1 | Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions | NBAS, APEX1, CBR3 | MEN1 1023/4885THRB 4610/4885ERN1 819/4885 |
| US-20130178632-A1 | Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions | NBAS, APEX1, CBR3 | MEN1 1023/4885THRB 4610/4885ERN1 819/4885 |
“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.