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 | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.38 |
| ▸ | KCNJ11 known ✓ | Q14654 | 1/20 | 0.38 |
| ▸ | HTR3A known ✓ | P46098 | 2/20 | 0.30 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.30 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.30 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.30 |
| ▸ | DRD4 known ✓ | P21917 | 1/20 | 0.30 |
| ▸ | HTR1D known ✓ | P28221 | 1/20 | 0.30 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.30 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.30 |
| ▸ | HTR7 known ✓ | P34969 | 1/20 | 0.30 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.30 |
| ▸ | HTR5A known ✓ | P47898 | 1/20 | 0.30 |
| ▸ | HTR3E known ✓ | A5X5Y0 | 1/20 | 0.30 |
| ▸ | HTR3B known ✓ | O95264 | 1/20 | 0.30 |
| ▸ | HTR3D known ✓ | Q70Z44 | 1/20 | 0.30 |
| ▸ | HTR3C known ✓ | Q8WXA8 | 1/20 | 0.30 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
| ▸ | LMNA | P02545 | 1/20 | 0.38 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL8625922 | 0.98 | ALDH1A1 (0.39) | ALDH1A1LMNACYP1A2CYP3A4CYP2D6 | |
| SCHEMBL8626914 | 0.79 | ALDH1A1 (0.60) | ALDH1A1LMNACYP1A2CYP3A4CYP2D6 | |
| Water SCHEMBL27402722 | 0.68 | CA12 (0.61) | ALDH1A1HTR5A | |
| SCHEMBL27406600 | 0.66 | CA12 (0.62) | ALDH1A1HTR5A | |
| SCHEMBL7950905 | 0.59 | ABCC8 (0.56) | ALDH1A1LMNACYP1A2CYP3A4CYP2D6 | |
| SCHEMBL17059865 | 0.58 | CA12 (0.47) | ALDH1A1LMNAABCC8KCNJ11 | |
| SCHEMBL7950622 | 0.58 | ABCC8 (0.73) | ALDH1A1LMNACYP1A2CYP3A4CYP2D6 | |
| SCHEMBL30885709 | 0.57 | ALDH1A1 (0.49) | ALDH1A1LMNACYP1A2CYP3A4CYP2D6 | |
| SCHEMBL718987 | 0.57 | CYP3A4 (0.71) | ALDH1A1LMNACYP1A2CYP3A4CYP2D6 | |
| SCHEMBL1661352 | 0.57 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0618209-B1 | Pyridothiadiazines, processes for their preparation and pharmaceutical compositions containing them | ADIR (FR) | 1998-12-23 | — | — | EP | disclosed |
| US-5459138-A | Dysfunctions of glutamatergic neurotransmission associated with learning and memory | ADIR ET COMPAGNIE (FR) | 1995-10-17 | — | — | US | disclosed |
| EP-0618209-A1 | Pyridothiadiazines, processes for their preparation and pharmaceutical compositions containing them | ADIR ET COMPAGNIE (FR) | 1994-10-05 | — | — | EP | disclosed |