Compound Detail
CHEMBL327223
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Basic Information
| ChEMBL ID | CHEMBL327223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSHIPXLJHQKYFU-CMDGGOBGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
3.87
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.22 | 5.22 | 6040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deet... | - |
| Cytochrome P450 1A1 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of human recombinant CYP1A1 after 15 mins by 7-ethoxyresorufin-O-deet... | - |
| Cytochrome P450 1A2 | IC50 | = | 6040.0 | nM | 5.22 | Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deet... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18586355 | 10.1016/j.ejmech.2008.05.003 | NON-PROTEIN TARGET | 6 |
| - | 10.1039/C3MD00317E | Unchecked | 2 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | HL-60 | 1 |
| - | 10.1039/C3MD00317E | Cytochrome P450 1A1 | 1 |
| - | 10.1039/C3MD00317E | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C3MD00317E | Cytochrome P450 1B1 | 1 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | PC-3 | 1 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | MDA-MB-435 | 1 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | K562 | 1 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | CCRF-CEM | 1 |
| 1875350 | 10.1021/jm00112a036 | A549 | 1 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | HCT-8 | 1 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | B16 | 1 |
| 18586355 | 10.1016/j.ejmech.2008.05.003 | ADMET | 1 |
| 1875350 | 10.1021/jm00112a036 | MLM | 1 |
| 1875350 | 10.1021/jm00112a036 | SK-MEL-5 | 1 |
| 1875350 | 10.1021/jm00112a036 | HT-29 | 1 |
| 1875350 | 10.1021/jm00112a036 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine