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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.43 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.41 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.41 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.41 |
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.41 |
| ▸ | MGAM | O43451 | 15/20 | 0.48 |
| ▸ | GAA | P10253 | 15/20 | 0.48 |
| ▸ | SI | P14410 | 15/20 | 0.48 |
| ▸ | MGAM2 | Q2M2H8 | 15/20 | 0.48 |
| ▸ | HPSE | Q9Y251 | 1/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.41 |
| ▸ | NPC1 | O15118 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | TP53 | P04637 | 1/20 | 0.41 |
| ▸ | HPGD | P15428 | 1/20 | 0.41 |
| ▸ | RAB9A | P51151 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.41 |
| ▸ | MMP2 | P08253 | 1/20 | 0.41 |
| ▸ | MMP9 | P14780 | 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 SCHEMBL3227569 | 0.85 | MGAM (0.51) | MGAMGAASIMGAM2ESR1 | |
| SCHEMBL28762378 | 0.83 | ADORA3 (0.39) | KDM4ENPC1ALDH1A1HPGDRAB9A | |
| SCHEMBL159015 | 0.83 | MGAM (0.52) | MGAMGAASIMGAM2ESR1 | |
| SCHEMBL29719445 | 0.82 | ADORA3 (0.38) | KDM4ENPC1ALDH1A1HPGDRAB9A | |
| Hydrochloric Acid SCHEMBL28762374 | 0.82 | ADORA3 (0.38) | KDM4ENPC1ALDH1A1HPGDRAB9A | |
| SCHEMBL1917210 | 0.76 | MGAM (0.47) | MGAMGAASIMGAM2ESR1 | |
| SCHEMBL1775863 | 0.73 | NPC1 (0.51) | GAAKDM4ENPC1ALDH1A1TP53 | |
| SCHEMBL1917212 | 0.73 | ADORA3 (0.42) | KDM4EADORA3ADORA2AADORA1 | |
| SCHEMBL1918454 | 0.71 | ADORA3 (0.39) | GAAKDM4ENPC1ALDH1A1TP53 | |
| SCHEMBL13907870 | 0.70 | KMT2A (0.40) | KDM4EALDH1A1HSD17B10ADORA3ADORA2A |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2010004385-A1 | PROCESS FOR THE PREPARATION OF PURE 4'-[4-METHYL-6-(1-METHYL-2-BENZIMIDAZOLYL)-2-PROPYL-1-BENZIMIDAZOLYL]METHYL]-2-BIPHENYLCARBOXYLIC ACID | AUROBINDO PHARMA LIMITED (IN) | 2010-01-14 | — | — | WO | disclosed |