Compound Detail
CHEMBL445914
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCO3
Basic Information
| ChEMBL ID | CHEMBL445914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTUTUKWZRHABTN-SANMLTNESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
1.54
ALogP
9
HBA
1
HBD
116.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| SK-VLB CHEMBL614927 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 6.0 | nM | 8.22 | Human tumor cell cytotoxicity assay was performed using MTT (SK-OV3 cell line ) | 8576914 |
| SK-VLB | IC50 | = | 23.0 | nM | 7.64 | Human tumor cell cytotoxicity assay was performed using MTT (SKVLB cell line ) | 8576914 |
| HT-29 | IC50 | = | 46.0 | nM | 7.34 | Human tumor cell cytotoxicity assay was performed using MTT (HT-29 cell line ) | 8576914 |
| DNA topoisomerase 1 | IC50 | = | 140.0 | nM | 6.85 | Average concentration of compound to cause 50% inhibition of topoisomerase-1 | 8576914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576914 | 10.1021/jm950507y | Mus musculus | 2 |
| 8576914 | 10.1021/jm950507y | DNA topoisomerase 1 | 1 |
| 8576914 | 10.1021/jm950507y | HT-29 | 1 |
| 8576914 | 10.1021/jm950507y | SK-OV-3 | 1 |
| 8576914 | 10.1021/jm950507y | SK-VLB | 1 |
| 8576914 | 10.1021/jm950507y | No relevant target | 1 |
| 8576914 | 10.1021/jm950507y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine