Compound Detail
CHEMBL164587
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C=C1C[C@H]2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1
Basic Information
| ChEMBL ID | CHEMBL164587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OECLPMNVJYLQFN-GOTSBHOMSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
3.00
ALogP
8
HBA
2
HBD
135.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CH1 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of cell growth in human ovarian carcinoma cell line (CH1) was determi... | 11262084 |
| A2780 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of cell growth in human ovarian carcinoma cell line (A2780) using the... | 11262084 |
| CH1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of cell growth in human ovarian carcinoma cell line (CH1-cis-R,cispla... | 11262084 |
| A2780 | IC50 | = | 11000.0 | nM | 4.96 | Growth inhibition in human ovarian carcinoma cell line (A2780cisR,cisplatin-resi... | 11262084 |
| SK-OV-3 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of cell growth in human ovarian carcinoma cell line(SKOV-3) using the... | 11262084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262084 | 10.1021/jm001064n | A2780 | 2 |
| 11262084 | 10.1021/jm001064n | Unchecked | 2 |
| 11262084 | 10.1021/jm001064n | CH1 | 2 |
| 11262084 | 10.1021/jm001064n | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine