Compound Detail
CHEMBL1077335
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O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1077335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLAOJPFJEJJZAC-QGOAFFKASA-N |
5
Targets
6
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
6.38
ALogP
6
HBA
3
HBD
126.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 294.62 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 580.0 | nM | Rattus norvegicus |
| MRT | 0.74 | hr | Rattus norvegicus |
| T1/2 | 1.117 | hr | Homo sapiens |
| T1/2 | 0.2833 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP2C9 | 20185309 |
| Cytochrome P450 2C19 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of CYP2C19 | 20185309 |
| Cytochrome P450 1A2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP1A2 | 20185309 |
| Cytochrome P450 2D6 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP2D6 | 20185309 |
| Cytochrome P450 3A4 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP3A4 | 20185309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Plasma | 5 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Liver microsomes | 2 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Unchecked | 2 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Hepatitis C virus | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | No relevant target | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Caco-2 | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Cytochrome P450 1A2 | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Cytochrome P450 2C9 | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Cytochrome P450 2C19 | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Cytochrome P450 2D6 | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Cytochrome P450 3A4 | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine