Compound Detail
CHEMBL4282603
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NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4282603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPUQHZXIXSTTDU-SFUIVIKGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
2.06
ALogP
8
HBA
3
HBD
132.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| NEDD8-activating enzyme E1 regulatory subunit CHEMBL2016431 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 33.0 | nM | 7.48 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability | 34455358 |
| NEDD8-activating enzyme E1 regulatory subunit | IC50 | = | 260.0 | nM | 6.58 | Inhibition of NAE1 (unknown origin) | 34455358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34455358 | 10.1016/j.ejmech.2021.113801 | NEDD8-activating enzyme E1 regulatory subunit | 2 |
| 29843100 | 10.1016/j.ejmech.2018.05.027 | HUVEC | 1 |
| 29843100 | 10.1016/j.ejmech.2018.05.027 | HEK-293T | 1 |
| 29843100 | 10.1016/j.ejmech.2018.05.027 | Erythrocyte | 1 |
| 29843100 | 10.1016/j.ejmech.2018.05.027 | L02 | 1 |
| 34455358 | 10.1016/j.ejmech.2021.113801 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine