Compound Detail
CHEMBL2381512
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2381512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSUWSADLNYOSMC-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
1.07
ALogP
7
HBA
1
HBD
116.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.91 | 5.69 | 1240.0 | 2 |
| HEL CHEMBL613888 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.47 | 5.47 | 3378.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.37 | 5.37 | 4294.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.23 | 5.23 | 5931.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.63 | 4.63 | 23560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1240.0 | nM | 5.91 | Cytotoxicity against human BEAS2B cells harboring wild type EGFR assessed as gro... | 23668441 |
| HEL | IC50 | = | 2160.0 | nM | 5.67 | Cytotoxicity against human HEL cells assessed as growth inhibition after 48 hrs ... | 25906087 |
| ADMET | IC50 | = | 3401.0 | nM | 5.47 | Cytotoxicity against human 16HBE14o- cells harboring wild type EGFR assessed as ... | 23668441 |
| A-431 | IC50 | = | 3378.0 | nM | 5.47 | Cytotoxicity against human A431 cells overexpressing wild type EGFR assessed as ... | 23668441 |
| NON-PROTEIN TARGET | IC50 | = | 4294.0 | nM | 5.37 | Cytotoxicity against gefitinib-sensitive human HCC827 cells harboring EGFR E746_... | 23668441 |
| NCI-H1975 | IC50 | = | 5931.0 | nM | 5.23 | Cytotoxicity against gefitinib-resistant human NCI-H1975 cells harboring EGFR L8... | 23668441 |
| A549 | IC50 | = | 23560.0 | nM | 4.63 | Cytotoxicity against human A549 cells harboring wild type EGFR and k-RAS mutatio... | 23668441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25906087 | 10.1021/acs.jmedchem.5b00317 | NON-PROTEIN TARGET | 6 |
| 23668441 | 10.1021/jm400463q | NCI-H1975 | 2 |
| 23668441 | 10.1021/jm400463q | ADMET | 2 |
| 37463038 | 10.1021/acs.jmedchem.3c00977 | Histone deacetylase 6 | 2 |
| 37463038 | 10.1021/acs.jmedchem.3c00977 | Class 1 histone deacetylase | 2 |
| 23668441 | 10.1021/jm400463q | A-431 | 1 |
| 23668441 | 10.1021/jm400463q | A549 | 1 |
| 23668441 | 10.1021/jm400463q | NON-PROTEIN TARGET | 1 |
| 25906087 | 10.1021/acs.jmedchem.5b00317 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 25906087 | 10.1021/acs.jmedchem.5b00317 | HEL | 1 |
| 25906087 | 10.1021/acs.jmedchem.5b00317 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine