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 | |
|---|---|---|---|---|
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.44 |
| ▸ | HTR1B known ✓ | P28222 | 5/20 | 0.44 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.43 |
| ▸ | HTR1D known ✓ | P28221 | 1/20 | 0.41 |
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.40 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.40 |
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.46 |
| ▸ | HPGD | P15428 | 2/20 | 0.46 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.46 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.44 |
| ▸ | PGR | P06401 | 1/20 | 0.44 |
| ▸ | GAA | P10253 | 1/20 | 0.44 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.43 |
| ▸ | RAB9A | P51151 | 1/20 | 0.43 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.43 |
| ▸ | KCNA3 | P22001 | 1/20 | 0.42 |
| ▸ | OGG1 | O15527 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL27864884 | 0.98 | ALDH1A1 (0.44) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| SCHEMBL15347180 | 0.98 | ALDH1A1 (0.47) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| SCHEMBL27633201 | 0.96 | ALDH1A1 (0.46) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| SCHEMBL27295492 | 0.96 | ALDH1A1 (0.46) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| SCHEMBL27881174 | 0.96 | ALDH1A1 (0.46) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| SCHEMBL27881173 | 0.96 | ALDH1A1 (0.46) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| SCHEMBL27864915 | 0.96 | ALDH1A1 (0.46) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| SCHEMBL27881181 | 0.96 | ALDH1A1 (0.46) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| Ammonia Solution, Strong SCHEMBL28142910 | 0.96 | ALDH1A1 (0.46) | ALDH1A1KDM4EHPGDTDP1HSD17B10 | |
| P-Xylene SCHEMBL27448989 | 0.89 | ALDH1A1 (0.44) | ALDH1A1KDM4EHPGDTDP1HSD17B10 |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102803388-B | Pi-conjugated polymer composition | IDEMITSU KOSAN CO.,LTD. (JP) | 2016-03-16 | — | — | CN | claimed |
| CN-105452245-A | Preparation method of [1,2,4] -triazolo [4,3-a ] pyridine | AMGEN INC | 2016-03-30 | — | — | CN | disclosed |
| CN-102803388-B | Pi-conjugated polymer composition | IDEMITSU KOSAN CO.,LTD. (JP) | 2016-03-16 | — | — | CN | disclosed |
| CN-104919005-A | Conductive polymer composition | IDEMITSU KOSAN CO | 2015-09-16 | — | — | CN | disclosed |
| CN-104761515-A | Crystalline forms of neurotrophin mimetic compounds and salts of same | PHARMATROPHIX INC | 2015-07-08 | — | — | CN | disclosed |
| CN-102803388-A | Pi-conjugated polymer composition | IDEMITSU KOSAN CO | 2012-11-28 | — | — | CN | disclosed |
| CN-101910181-A | Process for producing thiophene derivative | JAPAN CARLIT CO LTD | 2010-12-08 | — | — | CN | disclosed |