Compound Detail
CHEMBL325724
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CC1=C(CSC[C@@H](C)C(=O)CN2CCC[C@H]2C(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
Basic Information
| ChEMBL ID | CHEMBL325724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJMIJTXJEZJUBC-YIEPVFBUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
3.16
ALogP
6
HBA
2
HBD
94.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 4600.0 | nM | 5.34 | 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