Compound Detail
CHEMBL4742922
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CC[C@@]1(OC(=O)CCNC(=S)NC(=O)c2ccc(Cl)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL4742922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEMMMZOWHXMBLZ-HKBQPEDESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
617.1
MW (Da)
3.98
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.47 | 7.47 | 33.9 | 1 |
| KB CHEMBL398 | IC50 | 7.15 | 7.15 | 70.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 89.4 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 6.94 | 6.94 | 115.9 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.3 | 6.3 | 495.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 33.9 | nM | 7.47 | Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... | 31881457 |
| KB | IC50 | = | 70.8 | nM | 7.15 | Cytotoxicity against human KB cells assessed as growth inhibition measured after... | 31881457 |
| Unchecked | IC50 | = | 89.4 | nM | 7.05 | Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... | 31881457 |
| Hep 3B2 | IC50 | = | 115.9 | nM | 6.94 | Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... | 31881457 |
| MDA-MB-231 | IC50 | = | 495.1 | nM | 6.3 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... | 31881457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31881457 | 10.1016/j.ejmech.2019.111971 | Hep 3B2 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | MCF7 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | A549 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | KB | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | MDA-MB-231 | 1 |
| 31881457 | 10.1016/j.ejmech.2019.111971 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine