Compound Detail
CHEMBL417917
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O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN(CCCl)CCCl)ccc(NCCN(CCCl)CCCl)c21
Basic Information
| ChEMBL ID | CHEMBL417917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNLIJBLRGSTQEO-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.4
MW (Da)
4.26
ALogP
8
HBA
4
HBD
105.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CH1 CHEMBL614455 | IC50 | 7.27 | 7.115 | 54.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 6.92 | 6.845 | 120.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 5.85 | 5.775 | 1400.0 | 2 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CH1 | IC50 | = | 54.0 | nM | 7.27 | Growth inhibition against CH-1 wild-type ovarian cell lines | 15027879 |
| CH1 | IC50 | = | 110.0 | nM | 6.96 | Growth inhibition against CH-1 cisplatin resistant wild-type ovarian cell lines | 15027879 |
| A2780 | IC50 | = | 120.0 | nM | 6.92 | Growth inhibition against A2780 wild-type ovarian cell lines | 15027879 |
| A2780 | IC50 | = | 170.0 | nM | 6.77 | Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines | 15027879 |
| Homo sapiens | IC50 | = | 1400.0 | nM | 5.85 | Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line) | 15027879 |
| SK-OV-3 | IC50 | = | 1450.0 | nM | 5.84 | Growth inhibition against SKOV3 wild-type ovarian cell lines | 15027879 |
| Homo sapiens | IC50 | = | 2000.0 | nM | 5.7 | Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line) | 15027879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027879 | 10.1021/jm031070u | A2780 | 2 |
| 15027879 | 10.1021/jm031070u | Homo sapiens | 2 |
| 15027879 | 10.1021/jm031070u | CH1 | 2 |
| 15027879 | 10.1021/jm031070u | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine