Compound Detail
CHEMBL35670
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COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O
Basic Information
| ChEMBL ID | CHEMBL35670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTGSKSUJQQNWRS-SRGMZFCMSA-N |
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
3.11
ALogP
7
HBA
2
HBD
123.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 10.35 | 9.95 | 0.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 340.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 0.045 | nM | 10.35 | Concentration required to inhibit the growth of HeLa S3 cells after 1 hour. | - |
| HeLa | IC50 | = | 0.045 | nM | 10.35 | In vitro inhibition of HeLa S3 cell growth by 50% after 1 hr. | 10425104 |
| HeLa | IC50 | = | 0.16 | nM | 9.8 | In vitro anticellular activity expressed as inhibitory concentration for the gro... | 9083487 |
| HeLa | IC50 | = | 0.5 | nM | 9.3 | In vitro anticellular activity expressed as inhibitory concentration for the gro... | 9083487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425104 | 10.1021/jm990094r | Mus musculus | 10 |
| - | 10.1016/S0960-894X(97)00288-6 | P388 | 2 |
| - | 10.1016/0960-894X(96)00388-5 | HeLa | 2 |
| 10425104 | 10.1021/jm990094r | HeLa | 2 |
| 9083487 | 10.1021/jm9606094 | HeLa | 2 |
| 10212131 | 10.1021/jm980668c | Mus musculus | 2 |
| - | 10.1016/S0960-894X(97)00288-6 | Unchecked | 1 |
| - | 10.1016/0960-894X(96)00388-5 | ADMET | 1 |
| - | 10.1016/0960-894X(96)00388-5 | Sarcoma-180 | 1 |
| 10212131 | 10.1021/jm980668c | P338 | 1 |
Data from ChEMBL 36 via Core Engine