Compound Detail
CHEMBL4861037
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N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](c2cccc3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4861037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWYJBWCSLRPEPV-AAPQITJBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1425.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calu-3 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human Calu-3 cells overexpressing HER2 assess... | 33667849 |
| BT-474 | IC50 | = | 197.0 | nM | 6.71 | Antiproliferative activity against human BT-474 cells overexpressing HER2 assess... | 33667849 |
| MCF-10A | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human MCF-10A cells assessed as cell growth inhibition incu... | 33667849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33667849 | 10.1016/j.ejmech.2021.113312 | BT-474 | 1 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | MCF7 | 1 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | Calu-3 | 1 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | A549 | 1 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine