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 | 0.39 |
| ▸ | GAA | P10253 | 2/20 | 0.70 |
| ▸ | MGAM | O43451 | 1/20 | 0.70 |
| ▸ | SI | P14410 | 1/20 | 0.70 |
| ▸ | MGAM2 | Q2M2H8 | 1/20 | 0.70 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.50 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.50 |
| ▸ | EGLN1 | Q9GZT9 | 1/20 | 0.45 |
| ▸ | LMNA | P02545 | 1/20 | 0.43 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.43 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.43 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.42 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.42 |
| ▸ | SOAT1 | P35610 | 1/20 | 0.42 |
| ▸ | LDHA | P00338 | 1/20 | 0.40 |
| ▸ | SRR | Q9GZT4 | 1/20 | 0.40 |
| ▸ | HCAR2 | Q8TDS4 | 1/20 | 0.39 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL30741390 | 0.97 | GAA (0.74) | GAAMGAMSIMGAM2ALDH1A1 | |
| SCHEMBL15376 | 0.97 | — | — | |
| SCHEMBL11097044 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 | |
| SCHEMBL3201235 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 | |
| SCHEMBL83057 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 | |
| SCHEMBL3196229 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 | |
| Hydrochloric Acid SCHEMBL356491 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 | |
| SCHEMBL13278763 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 | |
| SCHEMBL1068040 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 | |
| Ammonia Solution, Strong SCHEMBL8767262 | 0.95 | GAA (0.70) | GAAMGAMSIMGAM2ALDH1A1 |
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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104672291-B | A kind of preparation method of gallic acid plant sterol ester | 江南大学 | 2016-06-15 | — | — | CN | claimed |
| CN-104672291-A | Preparation method of gallate phytosterol ester | UNIV JIANGNAN | 2015-06-03 | — | — | CN | claimed |
| CN-101759544-B | Novel chalcone compound and preparation method and application thereof | UNIV NANJING CHINESE MEDICINE | 2013-03-06 | — | — | CN | claimed |
| CN-101759544-A | Novel chalcone compound and preparation method and application thereof | NANJING UNIVERSITY OF CHINESE | 2010-06-30 | — | — | CN | claimed |
| CN-117169412-A | Method for detecting extract powder composition for clearing fat and removing blood stasis | 上海中医药大学附属曙光医院 | 2023-12-05 | — | — | CN | disclosed |
| CN-115745990-A | Preparation method and application of buprofezin hapten, complete antigen and antibody | 中国农业科学院农业质量标准与检测技术研究所 | 2023-03-07 | — | — | CN | disclosed |
| CN-111875628-B | Fluorescent probe with aggregation-induced emission characteristic, preparation method and application | 中国药科大学 | 2022-04-08 | — | — | CN | disclosed |
| CN-108912201-B | Preparation method of ornithine phytosterol ester hydrochloride | 江南大学 | 2020-12-15 | — | — | CN | disclosed |
| CN-111973742-A | Nanometer probe capable of visually guiding photodynamic therapy and preparation method and application thereof | 中国药科大学 | 2020-11-24 | — | — | CN | disclosed |
| CN-111875628-A | Fluorescent probe with aggregation-induced emission characteristic, preparation method and application | 中国药科大学 | 2020-11-03 | — | — | CN | disclosed |
| CN-109053843-B | Phytosterol polybasic acid inositol ester and preparation method thereof | 江南大学 | 2020-06-26 | — | — | CN | disclosed |
| CN-109053843-A | One plant sterols polyacid mesoinositol and preparation method thereof | 江南大学 | 2018-12-21 | — | — | CN | disclosed |
| CN-104672291-B | A kind of preparation method of gallic acid plant sterol ester | 江南大学 | 2016-06-15 | — | — | CN | disclosed |
| WO-2015185114-A1 | TETRAHYDROISOQUINOLINONE DERIVATIVES AND THEIR USE IN THE INHIBITION OF THE HSP70 PROTEIN | JULIUS-MAXIMILIANS-UNIVERSITAET WUERZBURG (DE) | 2015-12-10 | — | — | WO | disclosed |
| CN-104672291-A | Preparation method of gallate phytosterol ester | UNIV JIANGNAN | 2015-06-03 | — | — | CN | disclosed |
| CN-103965278-A | Preparation method for water-soluble phytosterin organic dibasic acid sugar ester | UNIV JIANGNAN | 2014-08-06 | — | — | CN | disclosed |
| CN-101759544-B | Novel chalcone compound and preparation method and application thereof | UNIV NANJING CHINESE MEDICINE | 2013-03-06 | — | — | CN | disclosed |
| CN-102341364-A | Process for producing ketomalonic acid compound or hydrate thereof | IHARA CHEMICAL IND CO | 2012-02-01 | — | — | CN | disclosed |
| US-20100240718-A1 | NOVEL HETEROARYL-SUBSTITUTED ACETONE DERIVATIVE, SUITABLE FOR INHIBITING PHOSPHOLIPASE A2 | WESTFALISCHE WILHELMS UNIVERSITÄT MÜNSTER (DE) | 2010-09-23 | — | — | US | disclosed |
| CN-101759544-A | Novel chalcone compound and preparation method and application thereof | NANJING UNIVERSITY OF CHINESE | 2010-06-30 | — | — | CN | 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-20100240718-A1 | NOVEL HETEROARYL-SUBSTITUTED ACETONE DERIVATIVE, SUITABLE FOR INHIBITING PHOSPHOLIPASE A2 | PLD2, PLA2G1B, PLA2G4A | MEN1 4290/4885GAA 1064/4885MGAM 916/4885 |
“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.