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 | |
|---|---|---|---|---|
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.61 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.54 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.54 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.54 |
| ▸ | MEN1 known ✓ | O00255 | 3/20 | 0.54 |
| ▸ | CES2 | O00748 | 1/20 | 0.65 |
| ▸ | CES1 | P23141 | 1/20 | 0.65 |
| ▸ | ABCG2 | Q9UNQ0 | 1/20 | 0.64 |
| ▸ | MAOB | P27338 | 1/20 | 0.60 |
| ▸ | P4HB | P07237 | 1/20 | 0.56 |
| ▸ | NPC1 | O15118 | 6/20 | 0.55 |
| ▸ | RAB9A | P51151 | 6/20 | 0.55 |
| ▸ | MAPT | P10636 | 4/20 | 0.55 |
| ▸ | LMNA | P02545 | 2/20 | 0.55 |
| ▸ | HTT | P42858 | 1/20 | 0.55 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.54 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.54 |
| ▸ | GPR52 | Q9Y2T5 | 1/20 | 0.54 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.54 |
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 | |
|---|---|---|---|---|
| SCHEMBL2327652 | 0.98 | CES2 (0.67) | CES2CES1ABCG2PARP1MAOB | |
| SCHEMBL31167605 | 0.85 | ABCG2 (0.78) | CES2CES1ABCG2PARP1MAOB | |
| SCHEMBL2961632 | 0.82 | CES2 (0.65) | CES2CES1ABCG2PARP1MAOB | |
| SCHEMBL14619169 | 0.82 | CES2 (0.65) | CES2CES1ABCG2PARP1MAOB | |
| SCHEMBL30267550 | 0.81 | ABCG2 (0.68) | CES2CES1ABCG2PARP1MAOB | |
| Water SCHEMBL8629577 | 0.81 | ABCG2 (0.58) | CES2CES1ABCG2NPC1RAB9A | |
| Water SCHEMBL8628497 | 0.81 | ABCG2 (0.58) | CES2CES1ABCG2NPC1RAB9A | |
| SCHEMBL30641502 | 0.81 | ABCG2 (0.71) | CES2CES1ABCG2PARP1MAOB | |
| SCHEMBL18674567 | 0.81 | CES2 (0.62) | CES2CES1ABCG2PARP1MAOB | |
| SCHEMBL21843730 | 0.81 | ABCG2 (0.71) | CES2CES1ABCG2PARP1MAOB |
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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-109776529-B | Synthesis method and application of 1, 2-diketone imidazole heterocyclic compound | 国家烟草质量监督检验中心 | 2021-12-17 | — | — | CN | claimed |
| CN-109776529-A | A kind of synthetic method and application of 1,2- diones imidazole heterocyclic compounds | 国家烟草质量监督检验中心 | 2019-05-21 | — | — | CN | claimed |
| US-12054472-B2 | 1,2,4-triazine-4-amine derivatives | NXERA PHARMA UK LIMITED (GB) | 2024-08-06 | — | — | US | disclosed |
| CN-112979523-B | Preparation method of chiral 1, 4-diphenyl-2-hydroxy-1, 4-dibutyl ketone compound | 中国科学技术大学 | 2024-05-28 | — | — | CN | disclosed |
| CN-116332943-A | Preparation method of drug intermediate disubstituted 1,6-dihydropyrrolo [2,3-g ] indazole derivative | 南京苏亦欣医药科技有限公司 | 2023-06-27 | — | — | CN | disclosed |
| CN-115286629-B | Method for preparing medicine intermediate 3-anilioimidazole [1,2-a ] pyridine derivative through catalysis | 安徽工业大学 | 2023-06-23 | — | — | CN | disclosed |
| US-20230021177-A1 | 1,2,4-TRIAZINE-4-AMINE DERIVATIVES | NXERA PHARMA UK LIMITED (GB) | 2023-01-19 | — | — | US | disclosed |
| CN-115286629-A | Method for preparing medical intermediate 3-phenylamino imidazole [1,2-a ] pyridine derivative through catalysis | 安徽工业大学 | 2022-11-04 | — | — | CN | disclosed |
| CN-109776529-B | Synthesis method and application of 1, 2-diketone imidazole heterocyclic compound | 国家烟草质量监督检验中心 | 2021-12-17 | — | — | CN | disclosed |
| CN-112979523-A | Preparation method of chiral 1, 4-diphenyl-2-hydroxy-1, 4-dibutanone compound | 中国科学技术大学 | 2021-06-18 | — | — | CN | disclosed |
| US-10988455-B2 | 1,2,4-triazine-4-amine derivatives | HEPTARES THERAPEUTICS LIMITED (GB) | 2021-04-27 | — | — | US | disclosed |
| EP-2531492-A1 | 1,2,4-TRIAZINE-4-AMINE DERIVATIVES | Heptares Therapeutics Limited (GB) | 2012-12-12 | — | — | EP | disclosed |
| WO-2011095625-A1 | 1,2,4-TRIAZINE-4-AMINE DERIVATIVES | HEPTARES THERAPEUTICS LIMITED (GB) | 2011-08-11 | — | — | WO | disclosed |
| US-20110112135-A1 | Imidazo [1,2-A] Pyridine Compounds | WYETH LLC | 2011-05-12 | — | — | US | disclosed |
| EP-2231660-A1 | IMIDAZO [1,2-A] PYRIDINE COMPOUNDS | Wyeth LLC (US) | 2010-09-29 | — | — | EP | disclosed |
| US-20100166765-A1 | BENZOQUINAZOLINE DERIVATIVES | NOVARTIS AG (CH) | 2010-07-01 | — | — | US | disclosed |
| EP-1917246-B1 | BENZOQUINAZOLINE DERIVATIVES AND THEIR USE IN TREATING BONE DISORDERS | NOVARTIS AG (CH) | 2009-11-11 | — | — | EP | disclosed |
| WO-2009086123-A1 | IMIDAZO [1,2-A] PYRIDINE COMPOUNDS | WYETH (US) | 2009-07-09 | — | — | WO | disclosed |
| EP-1917246-A1 | BENZOQUINAZOLINE DERIVATIVES AND THEIR USE IN TREATING BONE DISORDERS | Novartis AG (CH) | 2008-05-07 | — | — | EP | disclosed |
| WO-2007020046-A1 | BENZOQUINAZOLINE DERIVATIVES AND THEIR USE IN TREATING BONE DISORDERS | NOVARTIS AG (CH) | 2007-02-22 | — | — | 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 (5 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-20110112135-A1 | Imidazo [1,2-A] Pyridine Compounds | NR1H2, NR1H3, NR1H4 | PARP1 3313/4885CHRM2 195/4885CHRM1 95/4885 |
| US-10988455-B2 | 1,2,4-triazine-4-amine derivatives | ADORA2B, ADORA2A, ADORA1 | PARP1 1466/4885CHRM2 82/4885CHRM1 48/4885 |
| US-20230021177-A1 | 1,2,4-TRIAZINE-4-AMINE DERIVATIVES | ADORA2B, ADORA2A, ADORA1 | PARP1 1562/4885CHRM2 66/4885CHRM1 41/4885 |
| US-20100166765-A1 | BENZOQUINAZOLINE DERIVATIVES | CACNA1A, BMP4, TPX2 | PARP1 2516/4885CHRM2 546/4885CHRM1 479/4885 |
| US-12054472-B2 | 1,2,4-triazine-4-amine derivatives | ADORA2A, ADORA2B, ADORA1 | PARP1 1465/4885CHRM2 42/4885CHRM1 38/4885 |
“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.