Compound Detail
CHEMBL72828
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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)CCCN(C)C)cn4COC)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL72828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSMCYFPCVZXTLY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
672.7
MW (Da)
2.57
ALogP
12
HBA
3
HBD
166.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.58 | 5.58 | 2602.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| SK-VLB CHEMBL614927 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| KB CHEMBL398 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 1500.0 | nM | 5.82 | Inhibitory concentration the viability of SKOV 3 cell population by 50%. | 9003520 |
| DNA topoisomerase 1 | IC50 | = | 2602.0 | nM | 5.58 | Inhibit supercoil relaxation property of topoisomerase I. | 9003520 |
| HT-29 | IC50 | = | 3400.0 | nM | 5.47 | Inhibitory concentration that reduced the viability of HT 29 cell population by ... | 9003520 |
| SK-VLB | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory concentration that reduced the viability of SKVLB cell population by ... | 9003520 |
| KB | IC50 | = | 5680.0 | nM | 5.25 | 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