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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | EGFR known ✓ | P00533 | 18/20 | 0.81 |
| ▸ | KDR known ✓ | P35968 | 2/20 | 0.81 |
| ▸ | ERBB2 known ✓ | P04626 | 2/20 | 0.81 |
| ▸ | PDGFRB known ✓ | P09619 | 1/20 | 0.81 |
| ▸ | FLT4 known ✓ | P35916 | 1/20 | 0.81 |
| ▸ | ERBB4 known ✓ | Q15303 | 1/20 | 0.64 |
| ▸ | FBP1 | P09467 | 2/20 | 0.81 |
| ▸ | AURKA | O14965 | 1/20 | 0.81 |
| ▸ | INSR | P06213 | 1/20 | 0.81 |
| ▸ | CLK1 | P49759 | 1/20 | 0.81 |
| ▸ | EPHB4 | P54760 | 1/20 | 0.81 |
| ▸ | TEK | Q02763 | 1/20 | 0.81 |
| ▸ | AURKB | Q96GD4 | 1/20 | 0.81 |
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 | |
|---|---|---|---|---|
| SCHEMBL26876 | 0.99 | EGFR (0.83) | EGFRFBP1KDRERBB2AURKA | |
| SCHEMBL29362232 | 0.99 | EGFR (0.83) | EGFRFBP1KDRERBB2AURKA | |
| Hydrochloric Acid SCHEMBL28101874 | 0.98 | EGFR (0.81) | EGFRFBP1KDRERBB2AURKA | |
| SCHEMBL2099106 | 0.90 | EGFR (1.00) | EGFRFBP1KDRERBB2AURKA | |
| SCHEMBL30505605 | 0.90 | EGFR (1.00) | EGFRFBP1KDRERBB2AURKA | |
| Hydrochloric Acid SCHEMBL27887194 | 0.89 | EGFR (0.98) | EGFRFBP1KDRERBB2AURKA | |
| SCHEMBL30912752 | 0.88 | FBP1 (0.84) | EGFRFBP1KDRERBB2AURKA | |
| SCHEMBL26637 | 0.88 | FBP1 (0.84) | EGFRFBP1KDRERBB2AURKA | |
| SCHEMBL6994526 | 0.88 | EGFR (0.69) | EGFRFBP1KDRERBB2AURKA | |
| SCHEMBL24979 | 0.87 | EGFR (0.68) | EGFRFBP1KDRERBB2AURKA |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-112707869-B | Dacotinib impurity and preparation method thereof | 扬子江药业集团有限公司 | 2022-03-22 | — | — | CN | disclosed |
| CN-112707869-A | Dacotinib impurity and preparation method thereof | 扬子江药业集团有限公司 | 2021-04-27 | — | — | CN | disclosed |