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 | |
|---|---|---|---|---|
| ▸ | SIGMAR1 known ✓ | Q99720 | 3/20 | 0.42 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.38 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.36 |
| ▸ | DRD2 known ✓ | P14416 | 1/20 | 0.34 |
| ▸ | DRD4 known ✓ | P21917 | 1/20 | 0.34 |
| ▸ | MAPT | P10636 | 2/20 | 0.38 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.38 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.38 |
| ▸ | HPGD | P15428 | 1/20 | 0.38 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.38 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.38 |
| ▸ | PRCP | P42785 | 1/20 | 0.36 |
| ▸ | DRD1 | P21728 | 4/20 | 0.34 |
| ▸ | DRD5 | P21918 | 1/20 | 0.34 |
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 SCHEMBL9383277 | 1.00 | SIGMAR1 (0.42) | SIGMAR1MAPTKDM4EMEN1ALDH1A1 | |
| SCHEMBL18102089 | 0.99 | SIGMAR1 (0.43) | SIGMAR1MAPTKDM4EMEN1ALDH1A1 | |
| SCHEMBL6989507 | 0.85 | TAAR1 (0.40) | — | |
| SCHEMBL6995327 | 0.85 | PRMT3 (0.37) | SIGMAR1MEN1 | |
| SCHEMBL6984221 | 0.81 | SIGMAR1 (0.44) | SIGMAR1 | |
| SCHEMBL6992392 | 0.80 | HRH1 (0.38) | DRD1DRD2DRD4DRD5 | |
| SCHEMBL7140003 | 0.79 | SIGMAR1 (0.43) | SIGMAR1MAPTKDM4EMEN1ALDH1A1 | |
| SCHEMBL7172954 | 0.77 | DRD2 (0.35) | DRD1DRD2DRD4DRD5 | |
| SCHEMBL8373553 | 0.76 | SIGMAR1 (0.57) | SIGMAR1MAPTKDM4EMEN1ALDH1A1 | |
| SCHEMBL8878333 | 0.74 | FNTA (0.47) | SIGMAR1CYP1A2ACHEDRD1DRD2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0588858-B1 | IMIDAZO 2,1-b] 3]BENZAZEPINE DERIVATIVES, COMPOSITIONS AND METHOD OF USE | JANSSEN PHARMACEUTICA NV (BE) | 2003-09-17 | — | — | EP | disclosed |
| US-5468743-A | Imidazo[2,1-b]benzazepine derivatives, compositions and method of use | JANSSEN PHARMACEUTICA N.V. (BE) | 1995-11-21 | — | — | US | disclosed |
| EP-0588858-A1 | IMIDAZO 2,1-b] 3]BENZAZEPINE DERIVATIVES, COMPOSITIONS AND METHOD OF USE | JANSSEN PHARMACEUTICA N.V. (BE) | 1994-03-30 | — | — | EP | disclosed |
| WO-1992022551-A1 | IMIDAZO[2,1-b][3]BENZAZEPINE DERIVATIVES, COMPOSITIONS AND METHOD OF USE | JANSSEN PHARMACEUTICA N.V. (BE) | 1992-12-23 | — | — | WO | disclosed |
| EP-0518435-A1 | Imidazo[2,1-b][3]benzazepine derivatives, compositions and method of use | JANSSEN PHARMACEUTICA N.V. (BE) | 1992-12-16 | — | — | EP | disclosed |