Compound Detail
CHEMBL5566800
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CC[C@@]1(OC(=O)CCC(=O)NCCCC[C@@H](NC(=O)CCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)NCCOCCOCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(N)=O)C(c2ccccc2)c2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL5566800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVTIYSFAHZEKTH-PDVNYXSQSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
2574.0
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A20 CHEMBL613850 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Daudi CHEMBL614281 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Ca-Ski CHEMBL1075403 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A20 | IC50 | = | 3900.0 | nM | 5.41 | Cytostatic activity against mouse A20 cells after 24 hrs by CCK-8 assay | 38278140 |
| Daudi | IC50 | = | 8100.0 | nM | 5.09 | Antiproliferative activity against human Daudi cells incubated for 24 hrs by CCK... | 38278140 |
| 4T1 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against mouse 4T1 cells incubated for 24 hrs by CCK-8... | 38278140 |
| HeLa | IC50 | = | 10700.0 | nM | 4.97 | Cytostatic activity against human HeLa cells after 24 hrs by CCK-8 assay | 38278140 |
| Ca-Ski | IC50 | = | 14700.0 | nM | 4.83 | Antiproliferative activity against human Ca-Ski cells incubated for 24 hrs by CC... | 38278140 |
| A549 | IC50 | = | 16500.0 | nM | 4.78 | Antiproliferative activity against human A549 cells incubated for 24 hrs by CCK-... | 38278140 |
| Hep 3B2 | IC50 | = | 17500.0 | nM | 4.76 | Antiproliferative activity against human Hep3B cells incubated for 24 hrs by CCK... | 38278140 |
| Huh-7 | IC50 | = | 17900.0 | nM | 4.75 | Antiproliferative activity against human Huh-7 cells incubated for 24 hrs by CCK... | 38278140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38278140 | 10.1021/acs.jmedchem.3c02232 | A20 | 7 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Unchecked | 4 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Hep 3B2 | 4 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Erythrocyte | 4 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Cell membrane | 2 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | ADMET | 2 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Mus musculus | 2 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | HeLa | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | MRC5 | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Ca-Ski | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | A549 | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | 4T1 | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Huh-7 | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Daudi | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine