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.
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 | |
|---|---|---|---|---|
| SCHEMBL18642 | 0.98 | — | — | |
| Hydrochloric Acid SCHEMBL18765127 | 0.95 | ALDH1A1 (0.41) | — | |
| Hydrazine SCHEMBL21408244 | 0.95 | ALDH1A1 (0.41) | — | |
| Hydrochloric Acid SCHEMBL3635891 | 0.95 | — | — | |
| Hydrochloric Acid SCHEMBL18765335 | 0.95 | ALDH1A1 (0.41) | — | |
| SCHEMBL27870651 | 0.95 | — | — | |
| Fluoromethane SCHEMBL27694467 | 0.91 | ALDH1A1 (0.42) | — | |
| Oxalic Acid SCHEMBL28308203 | 0.91 | ALDH1A1 (0.39) | — | |
| Phosphoric Acid SCHEMBL29724970 | 0.90 | IKBKE (0.41) | — | |
| Trimethylammonium SCHEMBL27541255 | 0.90 | NOS2 (0.39) | — |
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-4199908-A1 | AMORPHOUS FORM OF A MALT1 INHIBITOR AND FORMULATIONS THEREOF | JANSSEN Pharmaceutica NV (BE) | 2023-06-28 | — | — | EP | disclosed |
| CN-115884773-A | Pharmaceutical preparation | 詹森药业有限公司 | 2023-03-31 | — | — | CN | disclosed |
| WO-2022038252-A1 | AMORPHOUS FORM OF A MALT1 INHIBITOR AND FORMULATIONS THEREOF | JANSSEN PHARMACEUTICA NV (BE) | 2022-02-24 | — | — | WO | disclosed |
| CN-113474339-A | Crystalline forms of 1- (1-oxo-1, 2-dihydroisoquinolin-5-yl) -5- (trifluoromethyl) -N- (2- (trifluoromethyl) pyridin-4-yl) -1H-pyrazole-4-carboxamide monohydrate | 詹森药业有限公司 | 2021-10-01 | — | — | CN | disclosed |
| CN-105968156-B | A kind of αisomer impurity of Rui Jianuosheng and its preparation method and application | 南京海融医药科技股份有限公司 | 2019-05-24 | — | — | CN | disclosed |