Compound Detail
CHEMBL573540
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Basic Information
| ChEMBL ID | CHEMBL573540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALIFPGGMJDWMJH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
197.2
MW (Da)
3.80
ALogP
2
HBA
1
HBD
36.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP1B1 (unknown origin) | 35063631 |
| Cytochrome P450 1A1 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP1A1 (unknown origin) | 35063631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19482481 | 10.1016/j.bmc.2009.05.020 | ADMET | 2 |
| 35063631 | 10.1016/j.bmcl.2022.128570 | Cytochrome P450 1B1 | 2 |
| 35063631 | 10.1016/j.bmcl.2022.128570 | Cytochrome P450 1A1 | 2 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Poliovirus 1 | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Human alphaherpesvirus 1 | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Respiratory syncytial virus | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Coxsackievirus B2 | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Vero | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Mammalian orthoreovirus 1 | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Yellow fever virus | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Bovine viral diarrhea virus 1 | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | MT4 | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Human immunodeficiency virus 1 | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Vesicular stomatitis virus | 1 |
| 19482481 | 10.1016/j.bmc.2009.05.020 | Vaccinia virus | 1 |
Data from ChEMBL 36 via Core Engine