Compound Detail
CHEMBL14411
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CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)CCCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL14411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDSAIEDXNCCNMM-PWNFBAMXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
864.9
MW (Da)
2.79
ALogP
15
HBA
4
HBD
245.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of NIH 3T3 cell growth required to induce 50% of maximum response usi... | 11855992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11855992 | 10.1021/jm010511b | NIH3T3 | 2 |
Data from ChEMBL 36 via Core Engine