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 | |
|---|---|---|---|---|
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.61 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.65 |
| ▸ | HPGD | P15428 | 1/20 | 0.65 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.65 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.65 |
| ▸ | CASP1 | P29466 | 1/20 | 0.65 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.65 |
| ▸ | MAOA | P21397 | 4/20 | 0.63 |
| ▸ | MAOB | P27338 | 3/20 | 0.63 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.61 |
| ▸ | TAAR1 | Q96RJ0 | 2/20 | 0.61 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.61 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.61 |
| ▸ | LOXL2 | Q9Y4K0 | 1/20 | 0.61 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.57 |
| ▸ | CALM1 | P0DP23 | 1/20 | 0.56 |
| ▸ | FFAR1 | O14842 | 1/20 | 0.55 |
| ▸ | CA1 | P00915 | 1/20 | 0.52 |
| ▸ | CA2 | P00918 | 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 | |
|---|---|---|---|---|
| Ammonia Solution, Strong SCHEMBL11666903 | 0.96 | ALDH1A1 (0.61) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| Benzene SCHEMBL3440179 | 0.96 | ALDH1A1 (0.69) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| SCHEMBL9741303 | 0.96 | ALDH1A1 (0.69) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| SCHEMBL62125 | 0.96 | ALDH1A1 (0.69) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| SCHEMBL25403475 | 0.92 | ALDH1A1 (0.65) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| SCHEMBL3759913 | 0.92 | ALDH1A1 (0.65) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| SCHEMBL7899313 | 0.92 | ALDH1A1 (0.65) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| SCHEMBL742615 | 0.92 | ALDH1A1 (0.65) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| SCHEMBL55138 | 0.92 | MAOB (0.72) | ALDH1A1HPGDALOX15ALOX12CASP1 | |
| Hydrogen Sulfide SCHEMBL7592179 | 0.92 | ALDH1A1 (0.65) | ALDH1A1HPGDALOX15ALOX12CASP1 |
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 19 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2023192424-A1 | VOLATILE HD AC INHIBITORS FOR THERAPEUTIC AND PLANT APPLICATIONS CROSS-REFERENCE TO RELATED APPLICATION | THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) | 2023-10-05 | — | — | WO | claimed |
| WO-2023192424-A1 | VOLATILE HD AC INHIBITORS FOR THERAPEUTIC AND PLANT APPLICATIONS CROSS-REFERENCE TO RELATED APPLICATION | THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) | 2023-10-05 | — | — | WO | disclosed |
| CN-106495998-B | A kind of bibenzyl ether compound and preparation method thereof and purposes | 成都中医药大学 | 2019-08-06 | — | — | CN | disclosed |
| CN-106495998-B | A kind of bibenzyl ether compound and preparation method thereof and purposes | 成都中医药大学 | 2019-08-06 | — | — | CN | disclosed |
| CN-106495998-B | A kind of bibenzyl ether compound and preparation method thereof and purposes | 成都中医药大学 | 2019-08-06 | — | — | CN | disclosed |
| CN-106495998-A | A kind of bibenzyl ether compound and preparation method thereof and purposes | 成都中医药大学 | 2017-03-15 | — | — | CN | disclosed |
| CN-106495998-A | A kind of bibenzyl ether compound and preparation method thereof and purposes | 成都中医药大学 | 2017-03-15 | — | — | CN | disclosed |
| CN-106495998-A | A kind of bibenzyl ether compound and preparation method thereof and purposes | 成都中医药大学 | 2017-03-15 | — | — | CN | disclosed |
| US-7854934-B2 | Glycoconjugates, glycoamino acids, intermediates thereto, and uses thereof | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) | 2010-12-21 | — | — | US | disclosed |
| US-7824687-B2 | Clustered multi-antigenic carbohydrate constructs, methods for their preparation, and uses thereof | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) | 2010-11-02 | — | — | US | disclosed |
| CN-100546997-C | A kind of method for preparing cytosine nucleoside compound | MITSUBISHI CHEM IND (JP) | 2009-10-07 | — | — | CN | disclosed |
| WO-2005056572-A2 | CLUSTERED MULTI-ANTIGENIC CARBOHYDRATE CONSTRUCTS, METHODS FOR THEIR PREPARATION AND USES THEREOF | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) | 2005-06-23 | — | — | WO | disclosed |
| EP-1527081-A1 | GLYCONJUGATES COMPRISING CARBOHYDRATE EPITOPES, METHODS FOR THEIRSYNTHESIS, AND THEIR USE FOR THE TREATMENT OR PROPHYLAXIS OF CANCER | Sloan-Kettering Institute For Cancer Research (US) | 2005-05-04 | — | — | EP | disclosed |
| CN-1576371-A | Pyrimidine nucleosides preparation method and novel pyrimidine nucleoside | MITSUI CHEMICALS INC (JP) | 2005-02-09 | — | — | CN | disclosed |
| US-20040208884-A1 | Clustered multi-antigenic carbohydrate constructs, methods for their preparation, and uses thereof | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH | 2004-10-21 | — | — | US | disclosed |
| WO-2004011476-A1 | GLYCONJUGATES COMPRISING CARBOHYDRATE EPITOPES, METHODS FOR THEIRSYNTHESIS, AND THEIR USE FOR THE TREATMENT OR PROPHYLAXIS OF CANCER | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) | 2004-02-05 | — | — | WO | disclosed |
| US-20030153492-A1 | Novel glycoconjugates, glycoamino acids, intermediates thereto, and uses thereof | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH | 2003-08-14 | — | — | US | disclosed |
| CN-1392153-A | Process for prparing cytidine compound | MITSUBISHI CHEM IND (JP) | 2003-01-22 | — | — | CN | disclosed |
| US-4067900-A | CATALYST CONTAINING IRIDIUM OR RHODIUM AND HALOGEN | MONSANTO COMPANY (US) | 1978-01-10 | — | — | 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 (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-20040208884-A1 | Clustered multi-antigenic carbohydrate constructs, methods for their preparation, and uses thereof | CD44, CA14, CA12 | HTR2A 4877/4885SIGMAR1 4835/4885ALDH1A1 2687/4885 |
| US-20030153492-A1 | Novel glycoconjugates, glycoamino acids, intermediates thereto, and uses thereof | B3GAT3, SIGLEC7, STT3A | HTR2A 4860/4885SIGMAR1 4763/4885ALDH1A1 1798/4885 |
“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.