Compound Detail
CHEMBL4744561
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CCOc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL4744561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKBHCOQIBOUBOQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
5.78
ALogP
7
HBA
3
HBD
126.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit CHEMBL2016431 | IC50 | 5.0 | 5.0 | 9940.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 4.74 | 4.74 | 18250.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.72 | 4.72 | 19120.0 | 1 |
| BEAS-2B CHEMBL4296403 | IC50 | 4.42 | 4.42 | 37910.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit | IC50 | = | 9940.0 | nM | 5.0 | Inhibition of NAE (unknown origin)-mediated neddylation assessed as suppression ... | 33129593 |
| NCI-H1299 | IC50 | = | 18250.0 | nM | 4.74 | Antiproliferative activity against human H1299 cells incubated for 48 hrs by CCK... | 33129593 |
| A549 | IC50 | = | 19120.0 | nM | 4.72 | Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK-... | 33129593 |
| BEAS-2B | IC50 | = | 37910.0 | nM | 4.42 | Cytotoxicity against human BEAS-2B cells incubated for 48 hrs by CCK-8 assay | 33129593 |
| Unchecked | IC50 | = | 44700.0 | nM | 4.35 | Cytotoxicity against human 16H6E cells incubated for 48 hrs by CCK-8 assay | 33129593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33129593 | 10.1016/j.ejmech.2020.112964 | NEDD8-activating enzyme E1 regulatory subunit | 2 |
| 33129593 | 10.1016/j.ejmech.2020.112964 | A549 | 2 |
| 33129593 | 10.1016/j.ejmech.2020.112964 | NCI-H1299 | 1 |
| 33129593 | 10.1016/j.ejmech.2020.112964 | Unchecked | 1 |
| 33129593 | 10.1016/j.ejmech.2020.112964 | BEAS-2B | 1 |
Data from ChEMBL 36 via Core Engine