Compound Detail
CHEMBL378080
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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCSSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
Basic Information
| ChEMBL ID | CHEMBL378080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLUUPZXOPGORNG-ROWJRTHDSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
784.4
MW (Da)
4.92
ALogP
12
HBA
2
HBD
156.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 10.85 | 10.85 | 0.0 | 1 |
| KB CHEMBL398 | IC50 | 10.54 | 10.54 | 0.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| A549 CHEMBL392 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 0.014 | nM | 10.85 | Cytotoxicity against human SK-Br-3 cell line by clonogenic plating efficiency as... | 16821799 |
| KB | IC50 | = | 0.029 | nM | 10.54 | Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a... | 16821799 |
| A-375 | IC50 | = | 0.03 | nM | 10.52 | Cytotoxicity against human A375 cell line by clonogenic plating efficiency assay... | 16821799 |
| SW-620 | IC50 | = | 0.04 | nM | 10.4 | Cytotoxicity against human SW620 cell line by clonogenic plating efficiency assa... | 16821799 |
| OVCAR-3 | IC50 | = | 0.05 | nM | 10.3 | Cytotoxicity against human Ovcar3 cell line by clonogenic plating efficiency ass... | 16821799 |
| A549 | IC50 | = | 0.12 | nM | 9.92 | Cytotoxicity against human A549 cell line by clonogenic plating efficiency assay... | 16821799 |
| HCT-15 | IC50 | = | 0.13 | nM | 9.89 | Cytotoxicity against human HCT15 cell line by clonogenic plating efficiency assa... | 16821799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821799 | 10.1021/jm060319f | A-375 | 1 |
| 16821799 | 10.1021/jm060319f | MCF7 | 1 |
| 16821799 | 10.1021/jm060319f | HCT-15 | 1 |
| 16821799 | 10.1021/jm060319f | SW-620 | 1 |
| 16821799 | 10.1021/jm060319f | OVCAR-3 | 1 |
| 16821799 | 10.1021/jm060319f | A549 | 1 |
| 16821799 | 10.1021/jm060319f | A-431 | 1 |
| 16821799 | 10.1021/jm060319f | SK-BR-3 | 1 |
| 16821799 | 10.1021/jm060319f | KB | 1 |
Data from ChEMBL 36 via Core Engine