Compound Detail
CHEMBL5555594
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NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5555594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAVKMWLZVZIMAR-CEGAYZSVSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1553.0
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A20 CHEMBL613850 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| ES-2 CHEMBL5058622 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 4.36 | 4.36 | 43800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.32 | 4.32 | 47700.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 4.04 | 4.04 | 92300.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.0 | 4.0 | 98900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A20 | IC50 | = | 6400.0 | nM | 5.19 | Cytostatic activity against mouse A20 cells after 24 hrs by CCK-8 assay | 38278140 |
| U-937 | IC50 | = | 6700.0 | nM | 5.17 | Cytostatic activity against human U-937 cells after 24 hrs by CCK-8 assay | 38278140 |
| Unchecked | IC50 | = | 13300.0 | nM | 4.88 | Cytostatic activity against human CoC1 cells after 24 hrs by CCK-8 assay | 38278140 |
| ES-2 | IC50 | = | 24400.0 | nM | 4.61 | Cytostatic activity against human ES2 cells after 24 hrs by CCK-8 assay | 38278140 |
| NCI/ADR-RES | IC50 | = | 43800.0 | nM | 4.36 | Cytostatic activity against human MCF7ADR cells after 24 hrs by CCK-8 assay | 38278140 |
| HeLa | IC50 | = | 47700.0 | nM | 4.32 | Cytostatic activity against human HeLa cells after 24 hrs by CCK-8 assay | 38278140 |
| B16-F10 | IC50 | = | 92300.0 | nM | 4.04 | Cytostatic activity against mouse B16-F10 cells after 24 hrs by CCK-8 assay | 38278140 |
| MRC5 | IC50 | = | 98900.0 | nM | 4.0 | Cytostatic activity against human MRC5 cells after 24 hrs by CCK-8 assay | 38278140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38278140 | 10.1021/acs.jmedchem.3c02232 | A20 | 3 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | Unchecked | 2 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | ADMET | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | U-937 | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | HeLa | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | B16-F10 | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | ES-2 | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | NCI/ADR-RES | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | A549/TR | 1 |
| 38278140 | 10.1021/acs.jmedchem.3c02232 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine