Compound Detail
CHEMBL5191447
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CC(C)=CC[C@@H](OC(=O)CCC[C@H]1[C@@H]2CCCN3CCC[C@H](CN1Cc1ccccc1Br)[C@H]23)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Basic Information
| ChEMBL ID | CHEMBL5191447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHSHYKMYJNPZIF-YGQHCPHOSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
705.7
MW (Da)
6.98
ALogP
8
HBA
2
HBD
107.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.33 | 5.33 | 4720.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.27 | 5.27 | 5340.0 | 1 |
| NCI-H1650 CHEMBL1075518 | IC50 | 5.26 | 5.26 | 5450.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.15 | 5.15 | 7120.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.09 | 5.09 | 8050.0 | 1 |
| Calu-3 CHEMBL614534 | IC50 | 4.79 | 4.79 | 16020.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.03 | 4.03 | 93810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2710.0 | nM | 5.57 | Antiproliferative activity against human A549 cells by CCK8 assay | 34922028 |
| MDA-MB-231 | IC50 | = | 4720.0 | nM | 5.33 | Antiproliferative activity against human MDA-MB-231 cells by CCK8 assay | 34922028 |
| NCI-H460 | IC50 | = | 5340.0 | nM | 5.27 | Antiproliferative activity against human H460 cells by CCK8 assay | 34922028 |
| NCI-H1650 | IC50 | = | 5450.0 | nM | 5.26 | Antiproliferative activity against human H1650 cells by CCK8 assay | 34922028 |
| MCF7 | IC50 | = | 7120.0 | nM | 5.15 | Antiproliferative activity against human MCF7 cells by CCK8 assay | 34922028 |
| HeLa | IC50 | = | 8050.0 | nM | 5.09 | Antiproliferative activity against human HeLa cells by CCK8 assay | 34922028 |
| Calu-3 | IC50 | = | 16020.0 | nM | 4.79 | Antiproliferative activity against human Calu-3 cells by CCK8 assay | 34922028 |
| L02 | IC50 | = | 93810.0 | nM | 4.03 | Cytotoxicity against human L02 cells by CCK8 assay | 34922028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34922028 | 10.1016/j.bmcl.2021.128503 | A549 | 47 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | HeLa | 1 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | MDA-MB-231 | 1 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | MCF7 | 1 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | L02 | 1 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | Calu-3 | 1 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | NCI-H460 | 1 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | NCI-H1650 | 1 |
| 34922028 | 10.1016/j.bmcl.2021.128503 | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine