Compound Detail
CHEMBL4849365
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CC[C@H](C)[C@H]1C(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@@H](c3cccc4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC2=O
Basic Information
| ChEMBL ID | CHEMBL4849365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUBBKFWMXILQNG-KKHAWTMVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
1883.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.14
Kd 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calu-3 CHEMBL614534 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | Kd | 6.46 | 6.385 | 346.0 | 2 |
| A549 CHEMBL392 | IC50 | 6.43 | 6.43 | 369.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calu-3 | IC50 | = | 73.0 | nM | 7.14 | Antiproliferative activity against human Calu-3 cells overexpressing HER2 assess... | 33667849 |
| BT-474 | IC50 | = | 280.0 | nM | 6.55 | Antiproliferative activity against human BT-474 cells overexpressing HER2 assess... | 33667849 |
| Receptor tyrosine-protein kinase erbB-2 | Kd | = | 346.0 | nM | 6.46 | Binding affinity to HER2 domain IV (unknown origin) by SPR analysis | 33667849 |
| A549 | IC50 | = | 369.0 | nM | 6.43 | Antiproliferative activity against human A549 cells overexpressing HER2 assessed... | 33667849 |
| Receptor tyrosine-protein kinase erbB-2 | Kd | = | 487.0 | nM | 6.31 | Binding affinity to HER2 ECD (unknown origin) by SPR analysis | 33667849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33667849 | 10.1016/j.ejmech.2021.113312 | ADMET | 9 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | Receptor tyrosine-protein kinase erbB-2 | 7 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | Unchecked | 5 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | No relevant target | 3 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | Calu-3 | 2 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | A549 | 2 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | 2 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | ErbB-2/ErbB-3 heterodimer | 2 |
| 33667849 | 10.1016/j.ejmech.2021.113312 | NCI-H1975 | 2 |
| 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 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine