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 | 4/20 | 0.96 |
| ▸ | TOP1 known ✓ | P11387 | 1/20 | 0.74 |
| ▸ | PARP1 known ✓ | P09874 | 3/20 | 0.65 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.50 |
| ▸ | KIT known ✓ | P10721 | 1/20 | 0.50 |
| ▸ | HTR6 known ✓ | P50406 | 1/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.74 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.74 |
| ▸ | HPGD | P15428 | 2/20 | 0.74 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.74 |
| ▸ | GABRA1 | P14867 | 2/20 | 0.74 |
| ▸ | GABRG2 | P18507 | 2/20 | 0.74 |
| ▸ | GABRB3 | P28472 | 2/20 | 0.74 |
| ▸ | GABRA5 | P31644 | 2/20 | 0.74 |
| ▸ | GABRA3 | P34903 | 2/20 | 0.74 |
| ▸ | GABRA2 | P47869 | 2/20 | 0.74 |
| ▸ | GABRP | O00591 | 1/20 | 0.74 |
| ▸ | GABRD | O14764 | 1/20 | 0.74 |
| ▸ | IKBKB | O14920 | 1/20 | 0.74 |
| ▸ | AURKA | O14965 | 1/20 | 0.74 |
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 | |
|---|---|---|---|---|
| SCHEMBL29382084 | 0.98 | ACHE (1.00) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| SCHEMBL121401 | 0.98 | ACHE (1.00) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL4436954 | 0.96 | ACHE (0.96) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL3234011 | 0.96 | ACHE (0.96) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| SCHEMBL972999 | 0.87 | ACHE (0.78) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| SCHEMBL29642993 | 0.87 | ACHE (0.78) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| Norharmane SCHEMBL6081960 | 0.86 | CHUK (0.92) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| Carbazole SCHEMBL18684843 | 0.85 | CHUK (1.00) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| Norharmane SCHEMBL25834 | 0.85 | CHUK (1.00) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 | |
| Norharmane SCHEMBL9486853 | 0.85 | CHUK (1.00) | ACHEALDH1A1KDM4EHPGDSMN1; SMN2 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2011084086-A3 | HYDRATED PYRIDO(4,3-B)INDOLE-BASED PHARMACEUTICAL COMPOSITION FOR TREATING NEURODEGENERATIVE DISEASES, METHOD FOR PRODUCING SAME AND PHARMACEUTICAL AGENT BASED THEREON | УЧРЕЖДЕНИЕ РОССИЙСКОЙ АКАДЕМИИ НАУК ИНСТИТУТ ФИЗИОЛОГИЧЕСКИ АКТИВНЫХ ВЕЩЕСТВ РАН (ИФАВ РАН) (RU) | 2011-09-22 | — | — | WO | disclosed |
| WO-2011084086-A2 | PHARMACEUTICAL COMPOSITION FOR TREATING NEURODEGENERATIVE DISEASES CONTAINING HYDRATED PYRIDO(4,3-B)INDOLE, METHOD FOR PRODUCING SAME AND PHARMACEUTICAL MEANS CONTAINING SAME | УЧРЕЖДЕНИЕ РОССИЙСКОЙ АКАДЕМИИ НАУК ИНСТИТУТ ФИЗИОЛОГИЧЕСКИ АКТИВНЫХ ВЕЩЕСТВ РАН (ИФАВ РАН) (RU) | 2011-07-14 | — | — | WO | disclosed |