Compound Detail
CHEMBL4438131
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Basic Information
| ChEMBL ID | CHEMBL4438131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMWYHNANRHDXTB-FOCLMDBBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.76
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| REH CHEMBL2366320 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 31673309 |
| U-937 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human U937 cells assessed as reduction in cell viability in... | 31673309 |
| A549 | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 31673309 |
| MIA PaCa-2 | IC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viabilit... | 31673309 |
| REH | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human REH cells assessed as reduction in cell viability inc... | 31673309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31673309 | 10.1039/C9MD00052F | HeLa | 1 |
| 31673309 | 10.1039/C9MD00052F | U-937 | 1 |
| 31673309 | 10.1039/C9MD00052F | A549 | 1 |
| 31673309 | 10.1039/C9MD00052F | MIA PaCa-2 | 1 |
| 31673309 | 10.1039/C9MD00052F | REH | 1 |
| 31673309 | 10.1039/C9MD00052F | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine