Compound Detail
CHEMBL5410775
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1nn(C)cc1C(=O)N[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CCO[C@H]2[C@@H](OC)/C(F)=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
Basic Information
| ChEMBL ID | CHEMBL5410775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFFBTCWSTVFCJE-ORYOOTSUSA-N |
2
Targets
2
Activities
2
Assay Types
12
PK Parameters
10
Publications
0
Known Names
Molecular Properties
770.3
MW (Da)
5.82
ALogP
10
HBA
1
HBD
133.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Ki 1 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.96 | 10.96 | 0.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2515.0 | ng.hr.mL-1 | Mus musculus |
| CL | 7.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.g-1 | Mus musculus |
| CL | 25.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 750.34 | nM | Mus musculus |
| F | 78.0 | % | Mus musculus |
| Fu | 0.0005 | - | Homo sapiens |
| Fu | 0.0002 | - | Mus musculus |
| T1/2 | 348.0 | hr | Homo sapiens |
| T1/2 | 560.0 | hr | Mus musculus |
| T1/2 | 1.81 | hr | Mus musculus |
| Tmax | 2.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.011 | nM | 10.96 | Inhibition of terbium-labelled Mcl-1 (unknown origin)/Bim BH3 peptide (H3N-(C/Cy... | 37114951 |
| Cytochrome P450 2C8 | IC50 | = | 5011.87 | nM | 5.3 | Inhibition of human CYP2C8 assessed as fluorescent metabolites by CYP450 inhibit... | 37114951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37114951 | 10.1021/acs.jmedchem.2c01953 | ADMET | 24 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | No relevant target | 4 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Unchecked | 3 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Cytochrome P450 3A4 | 2 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Cytochrome P450 1A2 | 2 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | MOLP-8 | 1 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Cytochrome P450 2C8 | 1 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Cytochrome P450 2C19 | 1 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Cytochrome P450 2C9 | 1 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine