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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.49 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.47 |
| ▸ | TSHR | P16473 | 1/20 | 0.57 |
| ▸ | SRD5A2 | P31213 | 1/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.47 |
| ▸ | NPC1 | O15118 | 1/20 | 0.47 |
| ▸ | MAPT | P10636 | 1/20 | 0.47 |
| ▸ | PKM | P14618 | 1/20 | 0.47 |
| ▸ | RAB9A | P51151 | 1/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.47 |
| ▸ | HPGD | P15428 | 2/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.45 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.45 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.45 |
| ▸ | POLB | P06746 | 1/20 | 0.44 |
| ▸ | HTT | P42858 | 1/20 | 0.44 |
| ▸ | KMO | O15229 | 3/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL1484306 | 0.98 | TSHR (0.59) | TSHRSRD5A2ALOX5KDM4EMEN1 | |
| SCHEMBL10845040 | 0.96 | TSHR (0.57) | TSHRSRD5A2ALOX5KDM4EMEN1 | |
| Water SCHEMBL11073909 | 0.82 | HPGD (0.47) | KDM4EMEN1NPC1MAPTRAB9A | |
| Water SCHEMBL11074038 | 0.82 | TAS1R3 (0.46) | TSHRNPC1MAPTRAB9AALDH1A1 | |
| Water SCHEMBL27244057 | 0.82 | KCNQ3 (0.45) | TSHRALOX5HPGDALDH1A1MAPK1 | |
| SCHEMBL27244134 | 0.80 | KCNQ3 (0.46) | TSHRALOX5MAPTKMT2AHPGD | |
| SCHEMBL7568030 | 0.80 | TAS1R3 (0.47) | TSHRNPC1MAPTRAB9AALDH1A1 | |
| SCHEMBL13596495 | 0.80 | NPC1 (0.44) | TSHRMEN1NPC1MAPTRAB9A | |
| SCHEMBL27338348 | 0.80 | S1PR3 (0.50) | ALDH1A1MAPK1TDP1 | |
| SCHEMBL9112126 | 0.79 | TSHR (0.57) | TSHRSRD5A2ALOX5KDM4EMEN1 |
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-116332943-A | Preparation method of drug intermediate disubstituted 1,6-dihydropyrrolo [2,3-g ] indazole derivative | 南京苏亦欣医药科技有限公司 | 2023-06-27 | — | — | CN | disclosed |
| US-4363814-A | VASODILATORS AND CNS STIMULANTS | BOEHRINGER INGELHEIM GMBH (DE) | 1982-12-14 | — | — | US | disclosed |
| US-4271158-A | Vasodilating or antidepressant phenalkanolaminoalkyl-substituted imidazolidinones | BOEHRINGER INGELHEIM GMBH (US) | 1981-06-02 | — | — | US | disclosed |
| US-4215119-A | VASODILATORS, ANTIDEPRESSANTS | BOEHRINGER INGELHEIM GMBH (DE) | 1980-07-29 | — | — | US | disclosed |
| US-4154829-A | ANTIDEPRESSANT, VASODILATION | BOEHRINGER INGELHEIM GMBH (DE) | 1979-05-15 | — | — | US | disclosed |