Compound Detail
CHEMBL3220147
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Basic Information
| ChEMBL ID | CHEMBL3220147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIGZPDXSSYXRKK-VOTSOKGWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.90
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.52 | 6.52 | 301.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.33 | 5.33 | 4690.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ... | - |
| Cytochrome P450 1B1 | IC50 | = | 301.0 | nM | 6.52 | Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ... | - |
| Cytochrome P450 1A2 | IC50 | = | 4690.0 | nM | 5.33 | Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ... | - |
| HT-29 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HT-29 cells incubated for 24 hrs by MTT assay | 36463729 |
| MIA PaCa-2 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human MIA PaCa-2 cells incubated for 24 hrs by MTT assay | 36463729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00242A | Unchecked | 2 |
| - | 10.1039/C0MD00242A | Cytochrome P450 1B1 | 1 |
| - | 10.1039/C0MD00242A | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C0MD00242A | Cytochrome P450 1A1 | 1 |
| 36463729 | 10.1016/j.ejmech.2022.114962 | HT-29 | 1 |
| 36463729 | 10.1016/j.ejmech.2022.114962 | MIA PaCa-2 | 1 |
| 36463729 | 10.1016/j.ejmech.2022.114962 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine