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 | |
|---|---|---|---|---|
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.34 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.34 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.34 |
| ▸ | PIK3CA known ✓ | P42336 | 1/20 | 0.33 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.33 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.31 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.44 |
| ▸ | ATM | Q13315 | 1/20 | 0.44 |
| ▸ | GABRA1 | P14867 | 1/20 | 0.43 |
| ▸ | GABRB2 | P47870 | 1/20 | 0.43 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.35 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.35 |
| ▸ | CA2 | P00918 | 2/20 | 0.34 |
| ▸ | CD44 | P16070 | 1/20 | 0.34 |
| ▸ | MAPT | P10636 | 4/20 | 0.34 |
| ▸ | TSHR | P16473 | 3/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.33 |
| ▸ | CA1 | P00915 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL3638609 | 0.98 | TRPA1 (0.46) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| Hydrochloric Acid SCHEMBL2965181 | 0.95 | TRPA1 (0.44) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| Acetic Acid SCHEMBL2129191 | 0.86 | TRPA1 (0.42) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| SCHEMBL31355209 | 0.84 | TRPA1 (0.46) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| SCHEMBL11968999 | 0.84 | TRPA1 (0.46) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| Water SCHEMBL93584 | 0.81 | TSHR (0.43) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| SCHEMBL3167832 | 0.78 | GABRA1 (0.60) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| SCHEMBL30660859 | 0.78 | GABRA1 (0.60) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| SCHEMBL9065287 | 0.78 | TRPA1 (0.50) | TRPA1ATMGABRA1GABRB2CYP1A2 | |
| SCHEMBL9346599 | 0.78 | TRPA1 (0.50) | TRPA1ATMGABRA1GABRB2CYP1A2 |
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 |
|---|---|---|---|---|---|---|---|
| US-4914172-A | BIODEGRADABLE SEED COATINGS | BASF AKTIENGESELLSCHAFT (DE) | 1990-04-03 | — | — | US | disclosed |
| US-4514547-A | EPOXY RESINS; POLYEPOXIDES; BINDERS | SHELL OIL COMPANY (US) | 1985-04-30 | — | — | US | disclosed |
| EP-0098623-A1 | 2-Hydroxypropane sulphonic acid derivatives; their preparation and curable compositions containing them | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1984-01-18 | — | — | EP | disclosed |
| US-4125727-A | Method of preparing imidazoisoindolediones | AMERICAN CYANAMID COMPANY (US) | 1978-11-14 | — | — | US | disclosed |
| US-4110103-A | Dihydroimidazoisoindolediones and the use thereof as herbicidal agents | AMERICAN CYANAMID COMPANY (US) | 1978-08-29 | — | — | US | disclosed |
| US-4093441-A | IMIDAZO ISOINDOLEDIONES AND OPTICALOR STEREO ISOMERS THEREOF | AMERICAN CYANAMID COMPANY (US) | 1978-06-06 | — | — | US | disclosed |
| US-4092147-A | DIHYDROIMIAZO-ISOINDOLEDIONES | AMERICAN CYANAMID COMPANY (US) | 1978-05-30 | — | — | US | disclosed |
| US-4090860-A | DIHYDROIMIDAZOISOINDOLEDIONE | AMERICAN CYANAMID COMPANY (US) | 1978-05-23 | — | — | US | disclosed |
| US-4067718-A | IMIDAZO-ISOINDOLEDIONES OR THEIR DIHYDRO DERIVATIVES | AMERICAN CYANAMID COMPANY (US) | 1978-01-10 | — | — | US | disclosed |
| US-4062671-A | Imidazoisoindolediones, and the use thereof as herbicidal agents | AMERICAN CYANAMID COMPANY (US) | 1977-12-13 | — | — | US | disclosed |
| US-4041045-A | Dihydroimidaz oisoindolediones and the use thereof as herbicidal agents | AMERICAN CYANAMID COMPANY (US) | 1977-08-09 | — | — | US | disclosed |
| US-4017510-A | ENANTIOMORPHS | AMERICAN CYANAMID COMPANY (US) | 1977-04-12 | — | — | US | disclosed |