Compound Detail
CHEMBL64874
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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cn4COC)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL64874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSQJHFYTSYLJNG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
824.9
MW (Da)
3.23
ALogP
15
HBA
4
HBD
209.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.32 | 5.32 | 4818.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| KB CHEMBL398 | IC50 | 5.2 | 5.2 | 6290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 4300.0 | nM | 5.37 | Inhibitory concentration the viability of SKOV 3 cell population by 50%. | 9003520 |
| DNA topoisomerase 1 | IC50 | = | 4818.0 | nM | 5.32 | Inhibit supercoil relaxation property of topoisomerase I. | 9003520 |
| HT-29 | IC50 | = | 6200.0 | nM | 5.21 | Inhibitory concentration that reduced the viability of HT 29 cell population by ... | 9003520 |
| KB | IC50 | = | 6290.0 | nM | 5.2 | Inhibitory concentration that reduced the viability of KB cell population by 50%... | 9003520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003520 | 10.1021/jm9605804 | DNA topoisomerase 1 | 1 |
| 9003520 | 10.1021/jm9605804 | SK-OV-3 | 1 |
| 9003520 | 10.1021/jm9605804 | SK-VLB | 1 |
| 9003520 | 10.1021/jm9605804 | HT-29 | 1 |
| 9003520 | 10.1021/jm9605804 | KB | 1 |
Data from ChEMBL 36 via Core Engine