Compound Detail
CHEMBL5575235
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Basic Information
| ChEMBL ID | CHEMBL5575235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILWDBIBOFLZZST-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
368.2
MW (Da)
3.19
ALogP
4
HBA
0
HBD
63.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.4
Ki 1 meas. best 10.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | Ki | 10.66 | 10.66 | 0.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 10.4 | 9.865 | 0.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 7.0 | 7.0 | 100.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | Ki | = | 0.02171 | nM | 10.66 | Mixed inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence... | 38692523 |
| Cytochrome P450 1B1 | IC50 | = | 0.04 | nM | 10.4 | Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NA... | 38692523 |
| Cytochrome P450 1B1 | IC50 | = | 0.47 | nM | 9.33 | Inhibition of human CYP1B1 over-expressed in CHO cells preincubated for 3 hrs fo... | 38692523 |
| NCI-H460 | IC50 | = | 100.8 | nM | 7.0 | Synergistic anti-cancer activity of human PTX-resistant NCI-H460 cells assessed ... | 38692523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38692523 | 10.1016/j.bmcl.2024.129776 | Cytochrome P450 1B1 | 4 |
| 38692523 | 10.1016/j.bmcl.2024.129776 | HEK-293T | 1 |
| 38692523 | 10.1016/j.bmcl.2024.129776 | Aryl hydrocarbon receptor | 1 |
| 38692523 | 10.1016/j.bmcl.2024.129776 | ADMET | 1 |
| 38692523 | 10.1016/j.bmcl.2024.129776 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine