Compound Detail
CHEMBL5417203
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CC1(C)C(=O)N2c3ccccc3[C@@]3(C[C@@H](n4cnc5ccccc5c4=O)C(=O)O3)[C@@H]2N1C=O
Basic Information
| ChEMBL ID | CHEMBL5417203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDAPJMCCKGMAHX-JLGINSKQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
1.70
ALogP
7
HBA
0
HBD
101.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 91000.0 | nM | 4.04 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 36375335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36375335 | 10.1016/j.ejmech.2022.114915 | HepG2 | 1 |
| 36375335 | 10.1016/j.ejmech.2022.114915 | Unchecked | 1 |
| 36375335 | 10.1016/j.ejmech.2022.114915 | A549 | 1 |
| 36375335 | 10.1016/j.ejmech.2022.114915 | MCF7 | 1 |
| 36375335 | 10.1016/j.ejmech.2022.114915 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine