Compound Detail
CHEMBL275134
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CN)cc1c2C
Basic Information
| ChEMBL ID | CHEMBL275134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZCQWMNDDPDWBQ-NRFANRHFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
0.48
ALogP
8
HBA
2
HBD
134.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.28 | 6.28 | 527.0 | 1 |
| SK-VLB CHEMBL614927 | IC50 | 6.14 | 6.14 | 731.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 66.0 | nM | 7.18 | Concentration required to inhibit 50% growth of human ovarian cancer cell line(S... | 7707314 |
| DNA topoisomerase 1 | IC50 | = | 190.0 | nM | 6.72 | Minimum concentration that produced 50% fragmentation of DNA was measured in the... | 7707314 |
| HT-29 | IC50 | = | 527.0 | nM | 6.28 | Concentration required to inhibit 50% growth of vinblastine resistant ovarian ca... | 7707314 |
| SK-VLB | IC50 | = | 731.0 | nM | 6.14 | Concentration required to inhibit 50% growth of human colon carcinoma cell line ... | 7707314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707314 | 10.1021/jm00007a008 | SK-OV-3 | 1 |
| 7707314 | 10.1021/jm00007a008 | HT-29 | 1 |
| 7707314 | 10.1021/jm00007a008 | SK-VLB | 1 |
| 7707314 | 10.1021/jm00007a008 | DNA topoisomerase 1 | 1 |
| 7707314 | 10.1021/jm00007a008 | No relevant target | 1 |
| 7707314 | 10.1021/jm00007a008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine