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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.54 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.71 |
| ▸ | SLC7A5 | Q01650 | 1/20 | 0.71 |
| ▸ | HRH4 | Q9H3N8 | 3/20 | 0.54 |
| ▸ | HRH3 | Q9Y5N1 | 3/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.54 |
| ▸ | GLA | P06280 | 1/20 | 0.54 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.54 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.54 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.54 |
| ▸ | THPO | P40225 | 1/20 | 0.54 |
| ▸ | LMNA | P02545 | 1/20 | 0.53 |
| ▸ | APEX1 | P27695 | 1/20 | 0.53 |
| ▸ | BLM | P54132 | 1/20 | 0.53 |
| ▸ | NLN | Q9BYT8 | 1/20 | 0.52 |
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 | |
|---|---|---|---|---|
| SCHEMBL27895551 | 0.98 | CYP3A4 (0.73) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL3154317 | 0.85 | CYP3A4 (0.97) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL7729117 | 0.85 | CYP3A4 (0.97) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL1705391 | 0.83 | CYP3A4 (0.93) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL357639 | 0.83 | CYP3A4 (0.93) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL2782316 | 0.83 | CYP3A4 (0.93) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| D-Histidine SCHEMBL3639231 | 0.83 | CYP3A4 (0.93) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL31618930 | 0.83 | CYP3A4 (0.93) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL29250215 | 0.83 | CYP3A4 (0.93) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 | |
| Histidine SCHEMBL3644995 | 0.83 | CYP3A4 (0.93) | CYP3A4SLC7A5HRH4HRH3ALDH1A1 |
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-109071669-A | Anti- paranuclein antibody | 查尔斯顿制药有限责任公司 | 2018-12-21 | — | — | CN | disclosed |
| CN-104271122-A | Anti-vla1 (cd49a) antibody pharmaceutical compositions | SANTARUS INC | 2015-01-07 | — | — | CN | disclosed |