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 | |
|---|---|---|---|---|
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.33 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.33 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.33 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.33 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.33 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.33 |
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.33 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.33 |
| ▸ | SLC6A3 known ✓ | Q01959 | 1/20 | 0.33 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.33 |
| ▸ | HDAC2 known ✓ | Q92769 | 1/20 | 0.33 |
| ▸ | FDPS known ✓ | P14324 | 1/20 | 0.32 |
| ▸ | TSHR | P16473 | 5/20 | 0.42 |
| ▸ | LMNA | P02545 | 1/20 | 0.37 |
| ▸ | AKR1A1 | P14550 | 1/20 | 0.33 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.33 |
| ▸ | TRPM8 | Q7Z2W7 | 1/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.32 |
| ▸ | NFKB1 | P19838 | 2/20 | 0.32 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.32 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL10822029 | 1.00 | — | — | |
| Water SCHEMBL10821628 | 0.96 | — | — | |
| SCHEMBL907968 | 0.96 | TSHR (0.44) | TSHRLMNAOPRM1CHRM1AKR1A1 | |
| SCHEMBL4635 | 0.96 | — | — | |
| SCHEMBL29399686 | 0.96 | — | — | |
| SCHEMBL2487739 | 0.96 | — | — | |
| Hydrochloric Acid SCHEMBL8586868 | 0.92 | — | — | |
| Butane SCHEMBL11462630 | 0.92 | TSHR (0.42) | TSHRLMNAOPRM1CHRM1AKR1A1 | |
| Ammonia Solution, Strong SCHEMBL374068 | 0.92 | — | — | |
| Hydrochloric Acid SCHEMBL6130399 | 0.92 | — | — |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102245593-A | Isoquinolinone derivatives | ASTRAZENECA AB | 2011-11-16 | — | — | CN | disclosed |
| WO-2010042030-A1 | ASPARTYL PROTEASE INHIBITORS | MEDIVIR AB (SE) | 2010-04-15 | — | — | WO | disclosed |
| US-20080275053-A1 | Selective modulators of prostaglandin E2 at EP1 receptors; analgesics, antiinflammatory agents; neurodegenerative diseases, bone or renal disorders; 3-{1-[2-(benzyloxy)-phenyl]-5-methyl-1H-pyrrol-2-yl}-benzoic acid | GLAXOSMITHKLINE | 2008-11-06 | — | — | US | disclosed |
| US-20060154930-A1 | Substituted amino heterocycles as vr-1 antagonists for treating pain | MERCK SHARP & DOHME LTD. (GB) | 2006-07-13 | — | — | US | disclosed |
| EP-1670756-A1 | HETEROCYCLYL COMPOUNDS | GLAXO GROUP LIMITED (GB) | 2006-06-21 | — | — | EP | disclosed |
| EP-1597261-A1 | SUBSTITUTED AMINO HETEROCYCLES AS VR-1 ANTAGONISTS FOR TREATING PAIN | MERCK SHARP & DOHME LTD. (GB) | 2005-11-23 | — | — | EP | disclosed |
| CN-1642913-A | Piperidine or 8-aza-bicyclo[3.2.1]oct-3-yl derivatives useful as modulators of chemokine receptor activity (especially CCR5) | ASTRAZENECA AB (SE) | 2005-07-20 | — | — | CN | disclosed |
| WO-2005037786-A1 | HETEROCYCLYL COMPOUNDS | GLAXO GROUP LIMITED (GB) | 2005-04-28 | — | — | WO | disclosed |
| WO-2004074290-A1 | SUBSTITUTED AMINO HETEROCYCLES AS VR-1 ANTAGONISTS FOR TREATING PAIN | MERCK SHARP & DOHME LIMITED (GB) | 2004-09-02 | — | — | WO | disclosed |
| CN-1152873-C | Novel diphenyl-piperidine derivate | — | 2004-06-09 | — | — | CN | disclosed |
| US-20020183337-A1 | For use in immunosuppression; for reducing the risk of, a reversible obstructive airways disease | ASTRAZENECA AB. | 2002-12-05 | — | — | US | disclosed |
| CN-1361775-A | Novel diphenyl-piperidine derivate | ASTRAZENECA UK LTD (GB) | 2002-07-31 | — | — | 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 (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-20060154930-A1 | Substituted amino heterocycles as vr-1 antagonists for treating pain | OPRL1, OPRM1, OPRK1 | OPRM1 2/4885CHRM1 41/4885CHRM3 22/4885 |
| US-20080275053-A1 | Selective modulators of prostaglandin E2 at EP1 receptors; analgesics, antiinflammatory agents; neurodegenerative diseases, bone or renal disorders; 3-{1-[2-(benzyloxy)-phenyl]-5-methyl-1H-pyrrol-2-yl}-benzoic acid | PTGER1, PTGER2, PTGDR | OPRM1 32/4885CHRM1 356/4885CHRM3 1562/4885 |
| US-20020183337-A1 | For use in immunosuppression; for reducing the risk of, a reversible obstructive airways disease | TPMT, TSLP, TYMP | OPRM1 2154/4885CHRM1 1676/4885CHRM3 273/4885 |
“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.