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 | |
|---|---|---|---|---|
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.54 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.54 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.44 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.43 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.43 |
| ▸ | TSHR | P16473 | 2/20 | 0.63 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.63 |
| ▸ | CASP1 | P29466 | 1/20 | 0.63 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.59 |
| ▸ | CA1 | P00915 | 3/20 | 0.59 |
| ▸ | CA2 | P00918 | 3/20 | 0.59 |
| ▸ | CA12 | O43570 | 2/20 | 0.59 |
| ▸ | CA7 | P43166 | 2/20 | 0.59 |
| ▸ | CA9 | Q16790 | 2/20 | 0.59 |
| ▸ | CA14 | Q9ULX7 | 2/20 | 0.59 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.50 |
| ▸ | MYC | P01106 | 1/20 | 0.49 |
| ▸ | NR4A1 | P22736 | 1/20 | 0.49 |
| ▸ | TP53 | P04637 | 1/20 | 0.47 |
| ▸ | POLB | P06746 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL945711 | 0.98 | TSHR (0.65) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL29567497 | 0.98 | TSHR (0.65) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL10369990 | 0.82 | CES2 (0.60) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL1758840 | 0.82 | HSD17B10 (0.54) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL9645033 | 0.80 | CA1 (0.52) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL201278 | 0.80 | ALDH1A1 (0.65) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL30442360 | 0.80 | ALDH1A1 (0.65) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL13069724 | 0.80 | HSD17B10 (0.52) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL29507215 | 0.78 | HSD17B10 (0.50) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 | |
| SCHEMBL5460462 | 0.78 | HSD17B10 (0.50) | TSHRSMN1; SMN2CASP1ALDH1A1CA1 |
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 |
|---|---|---|---|---|---|---|---|
| US-8399436-B2 | N-pyrazolyl carboxamides as CRAC channel inhibitors | GLAXO GROUP LIMITED (GB) | 2013-03-19 | — | — | US | disclosed |
| EP-1675859-B1 | MODULATORS OF SEROTONIN RECEPTORS | BRISTOL MYERS SQUIBB CO (US) | 2012-12-05 | — | — | EP | disclosed |
| US-20120053150-A1 | N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INIHIBITORS | GLAXO GROUP LIMITED (GB) | 2012-03-01 | — | — | US | disclosed |
| EP-2421835-A1 | N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INHIBITORS | Glaxo Group Limited (GB) | 2012-02-29 | — | — | EP | disclosed |
| CN-102099334-A | Novel compounds active as muscarinic receptor antagonists | PFIZER LTD | 2011-06-15 | — | — | CN | disclosed |
| EP-2328868-A1 | NOVEL COMPOUNDS ACTIVE AS MUSCARINIC RECEPTOR ANTAGONISTS | Pfizer Limited (GB) | 2011-06-08 | — | — | EP | disclosed |
| WO-2010122089-A1 | N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INHIBITORS | GLAXO GROUP LIMITED (GB) | 2010-10-28 | — | — | WO | disclosed |
| US-20100273744-A1 | COMPOUNDS | GORE PAUL MARTIN | 2010-10-28 | — | — | US | disclosed |
| US-7812024-B2 | Modulators of serotonin receptors | BRISTOL-MYERS SQUIBB COMPANY (US) | 2010-10-12 | — | — | US | disclosed |
| EP-2200969-A2 | NOVEL COMPOUNDS ACTIVE AS MUSCARINIC RECEPTOR ANTAGONISTS | Pfizer Limited (GB) | 2010-06-30 | — | — | EP | disclosed |
| US-20070208066-A1 | ER-beta-selective ligands | BARLAAM BERNARD | 2007-09-06 | — | — | US | disclosed |
| US-7244843-B2 | Modulators of serotonin receptors | BRISTOL-MYERS SQUIBB COMPANY (US) | 2007-07-17 | — | — | US | disclosed |
| EP-1675859-A1 | MODULATORS OF SEROTONIN RECEPTORS | Bristol-Myers Squibb Company (US) | 2006-07-05 | — | — | EP | disclosed |
| US-20060111408-A1 | Therapeutic benzothiazole compounds | BARLAAM BERNARD | 2006-05-25 | — | — | US | disclosed |
| US-7045539-B2 | Therapeutic benzoxazole compounds | ASTRAZENECA AB (SE) | 2006-05-16 | — | — | US | disclosed |
| WO-2005035533-A1 | MODULATORS OF SEROTONIN RECEPTORS | BRISTOL-MYERS SQUIBB COMPANY (US) | 2005-04-21 | — | — | WO | disclosed |
| US-20050080074-A1 | Modulators of serotonin receptors | BRISTOL-MYERS SQUIBB COMPANY | 2005-04-14 | — | — | US | disclosed |
| US-20040102435-A1 | Therapeutic compounds | ASTRAZENECA AB (SE) | 2004-05-27 | — | — | US | disclosed |
| EP-1345914-A1 | THERAPEUTIC COMPOUNDS | AstraZeneca AB (SE) | 2003-09-24 | — | — | EP | disclosed |
| WO-2002051821-A1 | THERAPEUTIC COMPOUNDS | ASTRAZENECA AB (SE) | 2002-07-04 | — | — | 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 (6 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-20040102435-A1 | Therapeutic compounds | ESRRA, ESRRG, ESR2 | ALOX5 2432/4885PTGS2 2164/4885MEN1 915/4885 |
| US-20120053150-A1 | N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INIHIBITORS | ORAI1, TRPV1, CACNA1E | ALOX5 1580/4885PTGS2 528/4885MEN1 2873/4885 |
| US-20050080074-A1 | Modulators of serotonin receptors | HTR5A, HTR1A, HTR2B | ALOX5 607/4885PTGS2 997/4885MEN1 1633/4885 |
| US-20070208066-A1 | ER-beta-selective ligands | ESR2, ESRRG, ESRRA | ALOX5 3584/4885PTGS2 2583/4885MEN1 1352/4885 |
| US-20100273744-A1 | COMPOUNDS | LTC4S, HRH4, HRH2 | ALOX5 56/4885PTGS2 173/4885MEN1 3849/4885 |
| US-20060111408-A1 | Therapeutic benzothiazole compounds | ESR1, ESR2, ESRRG | ALOX5 3350/4885PTGS2 2142/4885MEN1 1309/4885 |
“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.