Compound Detail
CHEMBL3142961
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CC(=O)N[C@@H](CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3142961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTIZCUWNLDBFAH-FKWXJTHWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
731.0
MW (Da)
3.59
ALogP
8
HBA
6
HBD
191.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 24700.0 | nM | 4.61 | Concentration required for 50% toxicity in metastatic lung carcinoma (MV522) cel... | 11000013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11000013 | 10.1021/jm0000315 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine