Compound Detail
CHEMBL4452711
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Basic Information
| ChEMBL ID | CHEMBL4452711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMOUOZDRMBLNSI-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
4.12
ALogP
7
HBA
2
HBD
93.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.62
Kd 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fascin CHEMBL4523304 | Kd | 7.3 | 7.175 | 50.0 | 2 |
| Fascin CHEMBL4523304 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.4 | uL/min | Homo sapiens |
| CL | 11.8 | uL/min | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fascin | Kd | = | 50.0 | nM | 7.3 | Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia co... | 30773430 |
| Fascin | Kd | = | 90.0 | nM | 7.05 | Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia co... | 30773430 |
| Fascin | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Esche... | 30773430 |
| Cytochrome P450 2D6 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP2D6 (unknown origin) | 30773430 |
| Cytochrome P450 2C9 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of CYP2C9 (unknown origin) | 30773430 |
| Cytochrome P450 3A4 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of CYP3A4 (unknown origin) | 30773430 |
| Cytochrome P450 2C19 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of CYP2C19 (unknown origin) | 30773430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30773430 | 10.1016/j.bmcl.2019.01.035 | Fascin | 5 |
| 30773430 | 10.1016/j.bmcl.2019.01.035 | ADMET | 4 |
| 30773430 | 10.1016/j.bmcl.2019.01.035 | No relevant target | 2 |
| 30773430 | 10.1016/j.bmcl.2019.01.035 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30773430 | 10.1016/j.bmcl.2019.01.035 | Cytochrome P450 2C9 | 1 |
| 30773430 | 10.1016/j.bmcl.2019.01.035 | Cytochrome P450 2C19 | 1 |
| 30773430 | 10.1016/j.bmcl.2019.01.035 | Cytochrome P450 2D6 | 1 |
| 30773430 | 10.1016/j.bmcl.2019.01.035 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine