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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.52 |
| ▸ | PDE4A known ✓ | P27815 | 2/20 | 0.43 |
| ▸ | HTR3E known ✓ | A5X5Y0 | 1/20 | 0.42 |
| ▸ | HTR3B known ✓ | O95264 | 1/20 | 0.42 |
| ▸ | HTR3A known ✓ | P46098 | 1/20 | 0.42 |
| ▸ | HTR3D known ✓ | Q70Z44 | 1/20 | 0.42 |
| ▸ | HTR3C known ✓ | Q8WXA8 | 1/20 | 0.42 |
| ▸ | PDE4B known ✓ | Q07343 | 1/20 | 0.41 |
| ▸ | PDE4C known ✓ | Q08493 | 1/20 | 0.41 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.41 |
| ▸ | PPARD known ✓ | Q03181 | 1/20 | 0.41 |
| ▸ | TUBB4A known ✓ | P04350 | 1/20 | 0.41 |
| ▸ | TUBB known ✓ | P07437 | 1/20 | 0.41 |
| ▸ | TUBA3C known ✓ | P0DPH7 | 1/20 | 0.41 |
| ▸ | TUBA1B known ✓ | P68363 | 1/20 | 0.41 |
| ▸ | TUBA4A known ✓ | P68366 | 1/20 | 0.41 |
| ▸ | TUBB4B known ✓ | P68371 | 1/20 | 0.41 |
| ▸ | TUBB3 known ✓ | Q13509 | 1/20 | 0.41 |
| ▸ | TUBB2A known ✓ | Q13885 | 1/20 | 0.41 |
| ▸ | TUBB8 known ✓ | Q3ZCM7 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL5237640 | 0.97 | CA2 (0.54) | CA2CA12CA1CA7CA9 | |
| SCHEMBL15178369 | 0.81 | PDE4A (0.50) | TSHRALDH1A1MAPK1PDE4AKDM4E | |
| SCHEMBL8232426 | 0.80 | ACHE (0.46) | CA2CA12CA1CA7CA9 | |
| Water SCHEMBL27902496 | 0.79 | ALDH1A1 (0.42) | ACHEALDH1A1POLBCYP2C9CYP2C19 | |
| SCHEMBL14029293 | 0.78 | ACHE (0.39) | CA2CA12CA1CA7CA9 | |
| SCHEMBL15171109 | 0.78 | TTR (0.58) | CA2CA12CA1CA7CA9 | |
| SCHEMBL10212793 | 0.76 | RAB9A (0.50) | ALDH1A1MAPK1TUBB1 | |
| SCHEMBL12998849 | 0.76 | GAA (0.43) | TSHRALDH1A1POLBCYP2C9CYP2C19 | |
| SCHEMBL1809851 | 0.76 | GAA (0.43) | ACHEALDH1A1POLBCYP2C9CYP2C19 | |
| SCHEMBL8080493 | 0.76 | AMY1A (0.40) | ALDH1A1MAPK1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101341145-A | Isoquinoline aminopyrazole derivatives, their manufacture and use as pharmaceutical agents for the treatment of cancer | HOFFMANN LA ROCHE (CH) | 2009-01-07 | — | — | CN | disclosed |
| CN-101048407-A | Bicyclic heteroaryl PDE4B inhibitors | PLEXXIKON INC (US) | 2007-10-03 | — | — | CN | disclosed |