Compound Detail
CHEMBL13746
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CCc1c2c(nc3cnc(C(=N)NO)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL13746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQAACCZFQYKFMY-QFIPXVFZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
1.34
ALogP
9
HBA
4
HBD
150.4
PSA (Ų)
0.16
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| SK-VLB CHEMBL614927 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 0.8 | nM | 9.1 | Concentration required to inhibit 50% growth of human ovarian cancer cell line(S... | 7707314 |
| SK-VLB | IC50 | = | 7.0 | nM | 8.15 | Concentration required to inhibit 50% growth of human colon carcinoma cell line ... | 7707314 |
| HT-29 | IC50 | = | 15.0 | nM | 7.82 | Concentration required to inhibit 50% growth of vinblastine resistant ovarian ca... | 7707314 |
| DNA topoisomerase 1 | IC50 | = | 71.0 | nM | 7.15 | Minimum concentration that produced 50% fragmentation of DNA was measured in the... | 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 |
| 9632354 | 10.1021/jm9605445 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine