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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.37 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.35 |
| ▸ | LMNA | P02545 | 2/20 | 0.32 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.32 |
| ▸ | TSHR | P16473 | 1/20 | 0.32 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.32 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.32 |
| ▸ | MAPT | P10636 | 1/20 | 0.32 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.32 |
| ▸ | FOLH1 | Q04609 | 2/20 | 0.32 |
| ▸ | GABRR1 | P24046 | 2/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL2279444 | 0.98 | TDP1 (0.40) | TDP1SMN1; SMN2SLC22A6LMNACYP3A4 | |
| SCHEMBL8711551 | 0.98 | TDP1 (0.40) | TDP1SMN1; SMN2SLC22A6LMNACYP3A4 | |
| SCHEMBL9003866 | 0.98 | TDP1 (0.40) | TDP1SMN1; SMN2SLC22A6LMNACYP3A4 | |
| Water SCHEMBL28286387 | 0.83 | PMP22 (0.34) | LMNACYP3A4TSHRHIF1AHSD17B10 | |
| SCHEMBL12483314 | 0.80 | PMP22 (0.35) | LMNACYP3A4TSHRHIF1AHSD17B10 | |
| SCHEMBL10654850 | 0.80 | PMP22 (0.35) | LMNACYP3A4TSHRHIF1AHSD17B10 | |
| Water SCHEMBL28215428 | 0.79 | OR51E2 (0.40) | — | |
| SCHEMBL11155839 | 0.78 | CYP3A4 (0.35) | LMNACYP3A4TSHRHIF1AHSD17B10 | |
| SCHEMBL11158578 | 0.78 | CYP3A4 (0.31) | LMNACYP3A4TSHRHIF1AHSD17B10 | |
| SCHEMBL5630344 | 0.77 | TDP1 (0.39) | TDP1SMN1; SMN2SLC22A6LMNACYP3A4 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105582014-B | Compositions and methods for treating leukemia | 达那-法伯癌症研究所 | 2019-06-14 | — | — | CN | disclosed |
| CN-105498838-B | A kind of Baeyer Villiger oxidation reaction catalysts and preparation method and application | 石家庄学院 | 2017-11-21 | — | — | CN | disclosed |
| CN-104311562-B | For treating neoplasia, inflammatory disease and the composition and method of other imbalances | 达那-法伯癌症研究所 | 2017-07-04 | — | — | CN | disclosed |
| CN-103180318-B | male contraceptive compositions and methods of use | 达那-法伯癌症研究所 | 2017-05-10 | — | — | CN | disclosed |
| CN-105582014-A | Compositions and methods for treating leukemia | DANA FARBER CANCER INST INC | 2016-05-18 | — | — | CN | disclosed |