Compound Detail
CHEMBL478868
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Basic Information
| ChEMBL ID | CHEMBL478868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGWWIPHHKPPGKD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
300.3
MW (Da)
3.00
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 5.37 | 5.37 | 4290.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 5.01 | 9830.0 | 1 |
| KB CHEMBL398 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 4290.0 | nM | 5.37 | Cytotoxicity against human DU145 cells assessed as reduction of cell growth by S... | 18782668 |
| A549 | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against human A549 cells assessed as reduction of cell growth by SR... | 18782668 |
| NON-PROTEIN TARGET | IC50 | = | 9830.0 | nM | 5.01 | Cytotoxicity against drug-resistant human KB-VIN cells assessed as reduction of ... | 18782668 |
| KB | IC50 | = | 16100.0 | nM | 4.79 | Cytotoxicity against human KB cells assessed as reduction of cell growth by SRB ... | 18782668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18782668 | 10.1016/j.bmcl.2008.08.050 | DU-145 | 1 |
| 18782668 | 10.1016/j.bmcl.2008.08.050 | A549 | 1 |
| 18782668 | 10.1016/j.bmcl.2008.08.050 | KB | 1 |
| 18782668 | 10.1016/j.bmcl.2008.08.050 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine