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 | 0.55 |
| ▸ | PARP2 known ✓ | Q9UGN5 | 1/20 | 0.55 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.54 |
| ▸ | F3 | P13726 | 2/20 | 0.59 |
| ▸ | CES2 | O00748 | 2/20 | 0.59 |
| ▸ | CES1 | P23141 | 2/20 | 0.59 |
| ▸ | MAPT | P10636 | 4/20 | 0.58 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.58 |
| ▸ | HPGD | P15428 | 1/20 | 0.58 |
| ▸ | CA1 | P00915 | 4/20 | 0.57 |
| ▸ | CA2 | P00918 | 4/20 | 0.57 |
| ▸ | PLK1 | P53350 | 1/20 | 0.57 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.56 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.56 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.56 |
| ▸ | PARP10 | Q53GL7 | 1/20 | 0.55 |
| ▸ | PARP4 | Q9UKK3 | 1/20 | 0.55 |
| ▸ | TCF4 | P15884 | 1/20 | 0.55 |
| ▸ | CTNNB1 | P35222 | 1/20 | 0.55 |
| ▸ | MAOB | P27338 | 2/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL1641142 | 0.98 | CES2 (0.61) | F3CES2CES1MAPTALDH1A1 | |
| SCHEMBL8923151 | 0.87 | F3 (0.51) | F3CES2CES1MAPTALDH1A1 | |
| Water SCHEMBL11081830 | 0.85 | SMN1; SMN2 (0.68) | MAPTALDH1A1HPGDPARP10MAOB | |
| SCHEMBL7000262 | 0.83 | F3 (0.75) | F3CES2CES1MAPTALDH1A1 | |
| SCHEMBL7000261 | 0.83 | F3 (0.75) | F3CES2CES1MAPTALDH1A1 | |
| Water SCHEMBL11592742 | 0.82 | ALDH1A1 (0.70) | F3MAPTALDH1A1HPGDCYP1A2 | |
| Water SCHEMBL11592745 | 0.82 | ALDH1A1 (0.70) | F3MAPTALDH1A1HPGDCYP1A2 | |
| SCHEMBL28111426 | 0.81 | CES2 (0.61) | F3CES2CES1MAPTALDH1A1 | |
| SCHEMBL8887041 | 0.81 | HTT (0.58) | F3MAPTALDH1A1MEN1MAOB | |
| SCHEMBL11636719 | 0.80 | ALDH1A1 (0.56) | MAPTALDH1A1HPGDPARP10PARP4 |
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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-116253733-A | Preparation method of drug intermediate imidazo [1,2-a ] pyridine compound | 南京欣久医药科技有限公司 | 2023-06-13 | — | — | CN | claimed |
| 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-116253733-A | Preparation method of drug intermediate imidazo [1,2-a ] pyridine compound | 南京欣久医药科技有限公司 | 2023-06-13 | — | — | 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-20100210524-A1 | NOVEL ESTROGEN RECEPTOR LIGANDS | KARO BIO AB (SE) | 2010-08-19 | — | — | US | disclosed |
| US-20100166765-A1 | BENZOQUINAZOLINE DERIVATIVES | NOVARTIS AG (CH) | 2010-07-01 | — | — | US | disclosed |
| EP-2176209-A1 | NOVEL ESTROGEN RECEPTOR LIGANDS | KARO BIO AB (SE) | 2010-04-21 | — | — | EP | disclosed |
| EP-1917246-B1 | BENZOQUINAZOLINE DERIVATIVES AND THEIR USE IN TREATING BONE DISORDERS | NOVARTIS AG (CH) | 2009-11-11 | — | — | EP | disclosed |
| WO-2009012954-A1 | NOVEL ESTROGEN RECEPTOR LIGANDS | KARO BIO AB (SE) | 2009-01-29 | — | — | WO | disclosed |
| CN-101233112-A | Benzoquinazoline derivatives and their use in treating bone disorders | NOVARTIS AG (CH) | 2008-07-30 | — | — | CN | disclosed |
| EP-0201221-B1 | 6-(1-ACYL-1-HYDROXY METHYL) PENICILLANIC ACID DERIVATIVES | PFIZER INC. (US) | 1990-08-01 | — | — | EP | disclosed |
| US-4853383-A | β-blocking substituted imidazoles | MERCK & CO., INC. (US) | 1989-08-01 | — | — | US | disclosed |
| US-4762921-A | 6-(1-acyl-1-hydroxymethyl)penicillanic acid derivatives | PFIZER INC. (US) | 1988-08-09 | — | — | US | disclosed |
| US-4675186-A | 6-(1-acyl-1-hydroxymethyl)penicillanic acid derivatives | PFIZER INC. (US) | 1987-06-23 | — | — | US | disclosed |
| US-4642311-A | β-adrenergic blocking imidazolylphenoxy propanolamines | MERCK & CO., INC. (US) | 1987-02-10 | — | — | US | disclosed |
| EP-0201221-A1 | 6-(1-acyl-1-hydroxy methyl) penicillanic acid derivatives | PFIZER INC. (US) | 1986-11-12 | — | — | EP | disclosed |
| US-4567276-A | HYPOTENSIVE AGENTS, ADRENERGIC BLOCKING AGENTS | MERCK & CO., INC. (US) | 1986-01-28 | — | — | US | disclosed |
| US-4440774-A | ANTIHYPERTENSIVE AGENTS AND B-ANDRENERGIC BLOCKING AGENTS | MERCK & CO., INC. (US) | 1984-04-03 | — | — | US | disclosed |
| US-4199580-A | HYPOTENSIVE AGENTS AND ADRENERGIC BLOCKING AGENTS | MERCK & CO., INC. (US) | 1980-04-22 | — | — | US | disclosed |
| US-4134983-A | HYPOTENSIVE, ADRENERGIC BLOCKING AGENTS | MERCK & CO., INC. (US) | 1979-01-16 | — | — | 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-20100210524-A1 | NOVEL ESTROGEN RECEPTOR LIGANDS | ESR1, ESRRA, ESR2 | PARP1 4689/4885PARP2 4768/4885MEN1 2945/4885 |
| US-20100166765-A1 | BENZOQUINAZOLINE DERIVATIVES | CACNA1A, BMP4, TPX2 | PARP1 2516/4885PARP2 2963/4885MEN1 904/4885 |
“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.