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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 7/20 | 0.37 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.36 |
| ▸ | CHRM4 known ✓ | P08173 | 1/20 | 0.36 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.36 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.36 |
| ▸ | CACNA1B known ✓ | Q00975 | 1/20 | 0.35 |
| ▸ | HPRT1 | P00492 | 1/20 | 0.46 |
| ▸ | KMT2A | Q03164 | 7/20 | 0.37 |
| ▸ | POLB | P06746 | 6/20 | 0.37 |
| ▸ | TDP1 | Q9NUW8 | 5/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.36 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.36 |
| ▸ | CTDSP1 | Q9GZU7 | 4/20 | 0.36 |
| ▸ | LMNA | P02545 | 1/20 | 0.36 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.36 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.36 |
| ▸ | BLM | P54132 | 2/20 | 0.36 |
| ▸ | HPGD | P15428 | 1/20 | 0.35 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| SCHEMBL930873 | 0.99 | HPRT1 (0.47) | HPRT1MEN1KMT2APOLBTDP1 | |
| Hydrochloric Acid SCHEMBL6935179 | 0.98 | HPRT1 (0.46) | HPRT1MEN1KMT2APOLBTDP1 | |
| Potassium Ion SCHEMBL6932912 | 0.89 | HPRT1 (0.45) | HPRT1MEN1KMT2APOLBALDH1A1 | |
| SCHEMBL7684221 | 0.81 | HPRT1 (0.45) | HPRT1KMT2ACYP2C9SMN1; SMN2NPC1 | |
| SCHEMBL6936403 | 0.77 | HPRT1 (0.44) | HPRT1MEN1KMT2ATDP1ALDH1A1 | |
| SCHEMBL1248604 | 0.76 | HPRT1 (0.37) | HPRT1MEN1KMT2APOLBTDP1 | |
| Acetic Acid SCHEMBL6932552 | 0.76 | HPRT1 (0.43) | HPRT1MEN1KMT2ALMNA | |
| Leteprinim SCHEMBL6931317 | 0.73 | HPRT1 (0.49) | HPRT1 | |
| Leteprinim SCHEMBL358491 | 0.72 | HPRT1 (0.50) | HPRT1LMNA | |
| SCHEMBL8768185 | 0.71 | HPRT1 (0.54) | HPRT1KMT2APOLBTDP1ALDH1A1 |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1368350-A1 | NOVEL CRYSTAL FORMS OF 9-SUBSTITUTED HYPOXANTHINE DERIVATIVES | Neotherapeutics, Inc. (US) | 2003-12-10 | — | — | EP | claimed |
| WO-2003011863-A1 | NOVEL CRYSTAL FORMS OF 9-SUBSTITUTED HYPOXANTHINE DERIVATIVES | NEOTHERAPEUTICS, INC. (US) | 2003-02-13 | — | — | WO | claimed |
| US-6407237-B1 | SALT FORMATION WITH POTASSIUM HYDROXIDE; PRECIPITATION INETHANOL; CRYSTALLIZATION | NEOTHERAPEUTICS, INC. | 2002-06-18 | — | — | US | claimed |
| EP-1368350-A1 | NOVEL CRYSTAL FORMS OF 9-SUBSTITUTED HYPOXANTHINE DERIVATIVES | Neotherapeutics, Inc. (US) | 2003-12-10 | — | — | EP | disclosed |
| WO-2003011863-A1 | NOVEL CRYSTAL FORMS OF 9-SUBSTITUTED HYPOXANTHINE DERIVATIVES | NEOTHERAPEUTICS, INC. (US) | 2003-02-13 | — | — | WO | disclosed |
| US-6407237-B1 | SALT FORMATION WITH POTASSIUM HYDROXIDE; PRECIPITATION INETHANOL; CRYSTALLIZATION | NEOTHERAPEUTICS, INC. | 2002-06-18 | — | — | US | disclosed |
| US-6403575-B1 | ANTI-INFLAMMATORIES | ABBOTT LABORATORIES | 2002-06-11 | — | — | US | disclosed |
| US-6133253-A | NEURONAL CELL DEATH PREVENTORS AND ANTI-INFLAMMATORIES | ABBOTT LABORATORIES (US) | 2000-10-17 | — | — | US | disclosed |