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 | 3/20 | 0.61 |
| ▸ | KDR known ✓ | P35968 | 3/20 | 0.49 |
| ▸ | ROCK1 known ✓ | Q13464 | 1/20 | 0.47 |
| ▸ | JAK2 known ✓ | O60674 | 1/20 | 0.46 |
| ▸ | MET known ✓ | P08581 | 1/20 | 0.46 |
| ▸ | FLT3 known ✓ | P36888 | 1/20 | 0.46 |
| ▸ | GSK3B known ✓ | P49841 | 1/20 | 0.46 |
| ▸ | CA12 | O43570 | 1/20 | 0.95 |
| ▸ | CA9 | Q16790 | 1/20 | 0.95 |
| ▸ | PDPK1 | O15530 | 1/20 | 0.61 |
| ▸ | PARP10 | Q53GL7 | 1/20 | 0.61 |
| ▸ | PARP11 | Q9NR21 | 1/20 | 0.61 |
| ▸ | CLK4 | Q9HAZ1 | 3/20 | 0.56 |
| ▸ | DYRK1B | Q9Y463 | 3/20 | 0.56 |
| ▸ | NTRK2 | Q16620 | 2/20 | 0.56 |
| ▸ | TYRO3 | Q06418 | 1/20 | 0.56 |
| ▸ | GRM5 | P41594 | 3/20 | 0.51 |
| ▸ | TDP2 | O95551 | 1/20 | 0.50 |
| ▸ | CASP3 | P42574 | 1/20 | 0.50 |
| ▸ | CASP7 | P55210 | 1/20 | 0.50 |
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 SCHEMBL19462703 | 1.00 | CA12 (0.95) | CA12CA9PARP1PDPK1PARP10 | |
| Water SCHEMBL19462837 | 1.00 | CA12 (0.95) | CA12CA9PARP1PDPK1PARP10 | |
| Hydrochloric Acid SCHEMBL29374879 | 0.98 | CA12 (0.91) | CA12CA9PARP1PDPK1PARP10 | |
| SCHEMBL29355184 | 0.98 | CA12 (1.00) | CA12CA9PARP1PDPK1PARP10 | |
| SCHEMBL4818277 | 0.98 | CA12 (1.00) | CA12CA9PARP1PDPK1PARP10 | |
| SCHEMBL14896 | 0.98 | CA12 (1.00) | CA12CA9PARP1PDPK1PARP10 | |
| Formaldehyde SCHEMBL19462809 | 0.96 | CA12 (0.88) | CA12CA9PARP1PDPK1PARP10 | |
| Formaldehyde SCHEMBL19462704 | 0.96 | CA12 (0.88) | CA12CA9PARP1PDPK1PARP10 | |
| Formaldehyde SCHEMBL19462826 | 0.96 | CA12 (0.88) | CA12CA9PARP1PDPK1PARP10 | |
| SCHEMBL11354047 | 0.95 | CA12 (0.95) | CA12CA9PARP1PDPK1PARP10 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3443020-A1 | POLYISOINDOLINONES, METHODS OF MANUFACTURE, AND COMPOSITIONS AND ARTICLES FORMED THEREFROM | SABIC Global Technologies B.V. (NL) | 2019-02-20 | — | — | EP | disclosed |
| EP-3443021-A1 | POLYISOINDOLINONE COMPOSITIONS, METHODS OF MANUFACTURE, AND COMPOSITIONS AND ARTICLES FORMED THEREFROM | SABIC Global Technologies B.V. (NL) | 2019-02-20 | — | — | EP | disclosed |
| WO-2017180972-A1 | POLYISOINDOLINONE COMPOSITIONS, METHODS OF MANUFACTURE, AND COMPOSITIONS AND ARTICLES FORMED THEREFROM | SABIC GLOBAL TECHNOLOGIES B.V. (NL) | 2017-10-19 | — | — | WO | disclosed |
| WO-2017180556-A1 | POLYISOINDOLINONES, METHODS OF MANUFACTURE, AND COMPOSITIONS AND ARTICLES FORMED THEREFROM | SABIC GLOBAL TECHNOLOGIES B.V. (NL) | 2017-10-19 | — | — | WO | disclosed |