Compound Detail
CHEMBL5276924
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CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCC(=O)Nc6cn(C)c(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCCC(=O)Nc9cc(C(=O)Nc%10cc(C(=O)Nc%11cc(C(=O)NCCC(=O)Nc%12cc(C(=O)Nc%13cc(C(=O)Nc%14cn(C)c(C(=O)Nc%15cc(C(=O)Nc%16cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c%16)n(C)c%15)n%14)n(C)c%13)n(C)c%12)n(C)c%11)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n6)n5)n4)n(C)c3)n(C)c2)n(C)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL5276924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHDPSOHCVMBLRZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5315876 |
| Active Moiety | CHEMBL5315876 |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
2400.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.66
Kd 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dsDNA CHEMBL3832741 | Kd | 8.08 | 8.08 | 8.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.66 | 4.66 | 21660.0 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 4.63 | 4.63 | 23230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.28 | 10^6/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dsDNA | Kd | = | 8.28 | nM | 8.08 | Binding affinity to human 5'-biotin-double stranded DNA assessed as dissociation... | 33949196 |
| MDA-MB-231 | IC50 | = | 21660.0 | nM | 4.66 | Cytotoxicity against human MDA-MB-231 cells incubated for 36 hrs by standard CCK... | 33949196 |
| HCC827 | IC50 | = | 23230.0 | nM | 4.63 | Cytotoxicity against human HCC827 cells incubated for 36 hrs by standard CCK-8 a... | 33949196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33949196 | 10.1021/acs.jmedchem.1c00120 | Unchecked | 11 |
| 33949196 | 10.1021/acs.jmedchem.1c00120 | dsDNA | 9 |
| 33949196 | 10.1021/acs.jmedchem.1c00120 | HCC827 | 6 |
| 33949196 | 10.1021/acs.jmedchem.1c00120 | MDA-MB-231 | 6 |
| 33949196 | 10.1021/acs.jmedchem.1c00120 | DNA | 5 |
| 33949196 | 10.1021/acs.jmedchem.1c00120 | Jurkat | 1 |
| 33949196 | 10.1021/acs.jmedchem.1c00120 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine