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 | 1/20 | 0.33 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.31 |
| ▸ | CHRM5 known ✓ | P08912 | 1/20 | 0.31 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.31 |
| ▸ | TSHR | P16473 | 6/20 | 0.62 |
| ▸ | ALDH1A1 | P00352 | 10/20 | 0.54 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.54 |
| ▸ | SMN1; SMN2 | Q16637 | 3/20 | 0.52 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.48 |
| ▸ | TP53 | P04637 | 5/20 | 0.38 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.38 |
| ▸ | HIF1A | Q16665 | 2/20 | 0.38 |
| ▸ | GLA | P06280 | 1/20 | 0.35 |
| ▸ | MAPT | P10636 | 2/20 | 0.33 |
| ▸ | HPGD | P15428 | 2/20 | 0.33 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.33 |
| ▸ | PPARG | P37231 | 1/20 | 0.33 |
| ▸ | LMNA | P02545 | 1/20 | 0.33 |
| ▸ | GAA | P10253 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL462214 | 0.97 | TSHR (0.65) | TSHRALDH1A1MAPK1SMN1; SMN2TDP1 | |
| Water SCHEMBL3652389 | 0.97 | TSHR (0.65) | TSHRALDH1A1MAPK1SMN1; SMN2TDP1 | |
| SCHEMBL4450781 | 0.97 | TSHR (0.65) | TSHRALDH1A1MAPK1SMN1; SMN2TDP1 | |
| SCHEMBL15245 | 0.94 | — | — | |
| SCHEMBL4623846 | 0.94 | — | — | |
| SCHEMBL2933671 | 0.94 | — | — | |
| SCHEMBL2933673 | 0.94 | — | — | |
| Ethylene SCHEMBL27824830 | 0.91 | TSHR (0.59) | TSHRALDH1A1MAPK1SMN1; SMN2TDP1 | |
| Methane SCHEMBL292683 | 0.90 | TSHR (0.65) | TSHRALDH1A1MAPK1SMN1; SMN2TDP1 | |
| Bromide SCHEMBL10338450 | 0.90 | TSHR (0.65) | TSHRALDH1A1MAPK1SMN1; SMN2TDP1 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-111793247-A | Carbon material and preparation method and application thereof | 江苏清大际光新材料有限公司 | 2020-10-20 | — | — | CN | claimed |
| CN-112029273-B | Conductive nylon master batch with graphene-carbon nanotube composite structure and preparation method thereof | 北京航天凯恩化工科技有限公司 | 2022-04-29 | — | — | CN | disclosed |
| CN-111793247-B | Carbon material and preparation method and application thereof | 江苏清大际光新材料有限公司 | 2022-02-08 | — | — | CN | disclosed |
| CN-112029273-A | Conductive nylon master batch with graphene-carbon nanotube composite structure and preparation method thereof | 北京航天凯恩化工科技有限公司 | 2020-12-04 | — | — | CN | disclosed |
| CN-111793247-A | Carbon material and preparation method and application thereof | 江苏清大际光新材料有限公司 | 2020-10-20 | — | — | CN | disclosed |
| CN-106753204-A | Double-component silicone structure sealant and preparation method thereof | 广州市白云化工实业有限公司 | 2017-05-31 | — | — | CN | disclosed |