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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HCAR2 | Q8TDS4 | 1/20 | 0.36 |
| ▸ | ENPP2 | Q13822 | 4/20 | 0.35 |
| ▸ | CA4 | P22748 | 1/20 | 0.35 |
| ▸ | CA6 | P23280 | 1/20 | 0.35 |
| ▸ | CA5A | P35218 | 1/20 | 0.35 |
| ▸ | CA7 | P43166 | 1/20 | 0.35 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.35 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.35 |
| ▸ | CA2 | P00918 | 2/20 | 0.32 |
| ▸ | CA1 | P00915 | 1/20 | 0.32 |
| ▸ | TSHR | P16473 | 1/20 | 0.32 |
| ▸ | LPL | P06858 | 1/20 | 0.32 |
| ▸ | LIPG | Q9Y5X9 | 1/20 | 0.32 |
| ▸ | ATM | Q13315 | 1/20 | 0.31 |
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 SCHEMBL2326354 | 1.00 | HCAR2 (0.36) | HCAR2ENPP2CA4CA6CA5A | |
| SCHEMBL9139 | 0.97 | — | — | |
| Tetrahydrofuran SCHEMBL28865360 | 0.79 | ALDH1A1 (0.33) | — | |
| SCHEMBL28967087 | 0.79 | ENPP2 (0.36) | ENPP2CA4CA6CA5ACA7 | |
| SCHEMBL29955458 | 0.74 | — | — | |
| SCHEMBL20114963 | 0.74 | — | — | |
| SCHEMBL1668692 | 0.73 | CA4 (0.31) | ENPP2CA4CA6CA5ACA7 | |
| SCHEMBL17693876 | 0.72 | CA2 (0.54) | ENPP2CA4CA6CA5ACA7 | |
| SCHEMBL27969 | 0.70 | HCAR2 (0.45) | HCAR2ENPP2CA4CA6CA5A | |
| SCHEMBL13651757 | 0.70 | ENPP2 (0.44) | ENPP2CA4CA6CA5ACA7 |
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 19 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2935256-B1 | 4,6-DIARYLAMINOTHIAZINES AS BACE1 INHIBITORS AND THEIR USE FOR THE REDUCTION OF BETA-AMYLOID PRODUCTION | BRISTOL MYERS SQUIBB CO (US) | 2018-01-24 | — | — | EP | disclosed |
| US-9475784-B2 | 4,6-diarylaminothiazines as BACE1 inhibitors and their use for the reduction of beta-amyloid production | BRISTOL-MYERS SQUIBB COMPANY (US) | 2016-10-25 | — | — | US | disclosed |
| US-20150329506-A1 | 4,6-DIARYLAMINOTHIAZINES AS BACE1 INHIBITORS AND THEIR USE FOR THE REDUCTION OF BETA-AMYLOID PRODUCTION | BRISTOL-MYERS SQUIBB COMPANY (US) | 2015-11-19 | — | — | US | disclosed |
| EP-2935256-A1 | 4,6-DIARYLAMINOTHIAZINES AS BACE1 INHIBITORS AND THEIR USE FOR THE REDUCTION OF BETA-AMYLOID PRODUCTION | Bristol-Myers Squibb Company (US) | 2015-10-28 | — | — | EP | disclosed |
| WO-2014098831-A1 | 4,6-DIARYLAMINOTHIAZINES AS BACE1 INHIBITORS AND THEIR USE FOR THE REDUCTION OF BETA-AMYLOID PRODUCTION | BRISTOL-MYERS SQUIBB COMPANY (US) | 2014-06-26 | — | — | WO | disclosed |
| US-8604024-B2 | Compounds for the reduction of beta-amyloid production | BRISTOL-MYERS SQUIBB COMPANY (US) | 2013-12-10 | — | — | US | disclosed |
| US-8569312-B2 | Biaryl-spiroaminooxzaoline analogues as alpha 2C adrenergic receptor modulators | MERCK SHARP & DOHME CORP. (US) | 2013-10-29 | — | — | US | disclosed |
| US-20130225582-A1 | BIARYL-SPIROAMINOOXZAOLINE ANALOGUES AS ALPHA 2C ADRENERGIC RECEPTOR MODULATORS | MERCK SHARP & DOHME CORP. (US) | 2013-08-29 | — | — | US | disclosed |
| US-8476274-B2 | Biaryl spiroaminooxazoline analogues as Alpha2C adrenergic receptor modulators | MERCK SHARP & DOHME CORP. (US) | 2013-07-02 | — | — | US | disclosed |
| US-20130131051-A1 | COMPOUNDS FOR THE REDUCTION OF BETA-AMYLOID PRODUCTION | BRISTOL-MYERS SQUIBB COMPANY | 2013-05-23 | — | — | US | disclosed |
| US-20130079271-A1 | REVERSED BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | MCCORMICK KEVIN D (US) | 2013-03-28 | — | — | US | disclosed |
| US-20130045914-A1 | BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | MERCK SHARP & DOHME CORP (US) | 2013-02-21 | — | — | US | disclosed |
| US-8324213-B2 | Biaryl-spiroaminooxazoline analogues as alpha 2C adrenergic receptor modulators | MERCK SHARP & DOHME CORP. (US) | 2012-12-04 | — | — | US | disclosed |
| WO-2012162330-A1 | TRICYCLIC COMPOUNDS AS INHIBITORS FOR THE PRODUCTION OF BETA-AMYLOID | BRISTOL-MYERS SQUIBB COMPANY (US) | 2012-11-29 | — | — | WO | disclosed |
| EP-2482661-A1 | REVERSED BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | Schering Corporation (US) | 2012-08-08 | — | — | EP | disclosed |
| US-20110251207-A1 | BIARYL-SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA 2C ADRENERGIC RECEPTOR MODULATORS | MERCK SHARP & DOHME CORP. (US) | 2011-10-13 | — | — | US | disclosed |
| EP-2356106-A1 | BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | Schering Corporation (US) | 2011-08-17 | — | — | EP | disclosed |
| WO-2011041181-A1 | REVERSED BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | SCHERING CORPORATION (US) | 2011-04-07 | — | — | WO | disclosed |
| WO-2010042473-A1 | BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | SCHERING CORPORATION (US) | 2010-04-15 | — | — | 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-20130131051-A1 | COMPOUNDS FOR THE REDUCTION OF BETA-AMYLOID PRODUCTION | APP, BACE1, SCN2B | HCAR2 96/4885ENPP2 846/4885CA4 1449/4885 |
| US-20130225582-A1 | BIARYL-SPIROAMINOOXZAOLINE ANALOGUES AS ALPHA 2C ADRENERGIC RECEPTOR MODULATORS | ADRA2C, ADRB2, ADRA2A | HCAR2 69/4885ENPP2 1896/4885CA4 3497/4885 |
| US-20130045914-A1 | BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | ADRA2C, ADRB2, ADRA2A | HCAR2 61/4885ENPP2 1922/4885CA4 3483/4885 |
| US-20110251207-A1 | BIARYL-SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA 2C ADRENERGIC RECEPTOR MODULATORS | ADRA2C, ADRB2, ADRB3 | HCAR2 95/4885ENPP2 2721/4885CA4 3353/4885 |
| US-20150329506-A1 | 4,6-DIARYLAMINOTHIAZINES AS BACE1 INHIBITORS AND THEIR USE FOR THE REDUCTION OF BETA-AMYLOID PRODUCTION | BACE1, APP, BACE2 | HCAR2 443/4885ENPP2 1264/4885CA4 516/4885 |
| US-20130079271-A1 | REVERSED BIARYL SPIROAMINOOXAZOLINE ANALOGUES AS ALPHA2C ADRENERGIC RECEPTOR MODULATORS | ADRA2C, ADRB2, ADRA2A | HCAR2 53/4885ENPP2 1712/4885CA4 3367/4885 |
“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.