Compound Detail
CHEMBL90636
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Basic Information
| ChEMBL ID | CHEMBL90636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQSRKNJFNKOMDG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.8
MW (Da)
2.46
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5767 | hr | - |
| T1/2 | 0.2817 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells | 8410981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8289200 | 10.1021/jm00027a005 | ADMET | 4 |
| 8289200 | 10.1021/jm00027a005 | Albumin | 2 |
| 8289200 | 10.1021/jm00027a005 | Homo sapiens | 2 |
| 8410981 | 10.1021/jm00070a013 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine