Compound Detail
CHEMBL3735451
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Basic Information
| ChEMBL ID | CHEMBL3735451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAKJTWICTNXZIR-VOTSOKGWSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
231.7
MW (Da)
3.56
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyreso... | 28711350 |
| Amine oxidase [flavin-containing] B | IC50 | = | 3270.0 | nM | 5.49 | Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome ... | 26432037 |
| Cytochrome P450 1A2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-et... | 28711350 |
| Cytochrome P450 2D6 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-met... | 28711350 |
| Cytochrome P450 1A1 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyreso... | 28711350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26432037 | 10.1016/j.bmcl.2015.09.049 | Amine oxidase [flavin-containing] B | 1 |
| 26432037 | 10.1016/j.bmcl.2015.09.049 | Amine oxidase [flavin-containing] A | 1 |
| 26432037 | 10.1016/j.bmcl.2015.09.049 | Unchecked | 1 |
| 28711350 | 10.1016/j.bmcl.2017.07.010 | Cytochrome P450 1A1 | 1 |
| 28711350 | 10.1016/j.bmcl.2017.07.010 | Cytochrome P450 1B1 | 1 |
| 28711350 | 10.1016/j.bmcl.2017.07.010 | Cytochrome P450 1A2 | 1 |
| 28711350 | 10.1016/j.bmcl.2017.07.010 | Cytochrome P450 2D6 | 1 |
| 28711350 | 10.1016/j.bmcl.2017.07.010 | Cytochrome P450 2C9 | 1 |
| 28711350 | 10.1016/j.bmcl.2017.07.010 | Cytochrome P450 2C19 | 1 |
| 28711350 | 10.1016/j.bmcl.2017.07.010 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine