Compound Detail
CHEMBL39594
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Basic Information
| ChEMBL ID | CHEMBL39594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWJWNZBLKWYLPP-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
256.5
MW (Da)
4.36
ALogP
2
HBA
2
HBD
52.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UMSCC22B CHEMBL612798 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 5.53 | 5.53 | 2930.0 | 1 |
| H322 CHEMBL614573 | IC50 | 5.53 | 5.53 | 2940.0 | 1 |
| Colon 26 CHEMBL614466 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 4.62 | 4.62 | 24180.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UMSCC22B | IC50 | = | 1890.0 | nM | 5.72 | In vitro inhibitory activity against human and neck squamous cell carcinoma UMSC... | 10206543 |
| A2780 | IC50 | = | 2790.0 | nM | 5.55 | In vitro inhibitory activity against human ovarian cancer A2780 cell line | 10206543 |
| H322 | IC50 | = | 2940.0 | nM | 5.53 | In vitro inhibitory activity against H322 human NSCLC cell line | 10206543 |
| Lewis lung carcinoma cell line | IC50 | = | 2930.0 | nM | 5.53 | In vitro inhibitory activity against LL murine NSCLC cell line; | 10206543 |
| Colon 26 | IC50 | = | 3300.0 | nM | 5.48 | In vitro inhibitory activity against murine colon carcinoma C26-10 cell line | 10206543 |
| WiDr | IC50 | = | 24180.0 | nM | 4.62 | In vitro inhibitory activity against human colon carcinoma WiDr cell line; | 10206543 |
| Jurkat | IC50 | = | 55000.0 | nM | 4.26 | Inhibitory concentration required for 50% apoptosis induction was evaluated usin... | 12182874 |
Literature References
Data from ChEMBL 36 via Core Engine