Compound Detail
CHEMBL304500
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COC(=O)c1c2c(n(C)c1C)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@]123
Basic Information
| ChEMBL ID | CHEMBL304500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLECHHDAAFHPTG-ASHKIFAZSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
3.12
ALogP
8
HBA
1
HBD
112.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 10.16 | 9.505 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 990.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 0.069 | nM | 10.16 | Concentration required to inhibit the growth of HeLa S3 cells after 72 hours. | - |
| HeLa | IC50 | = | 1.4 | nM | 8.85 | Concentration required to inhibit the growth of HeLa S3 cells after 1 hour. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00388-5 | HeLa | 2 |
| - | 10.1016/0960-894X(96)00388-5 | ADMET | 1 |
| - | 10.1016/0960-894X(96)00388-5 | Sarcoma-180 | 1 |
Data from ChEMBL 36 via Core Engine