Compound Detail
CHEMBL4073202
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Basic Information
| ChEMBL ID | CHEMBL4073202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFORBPPQKWXOMO-HNNXBMFYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
4.36
ALogP
6
HBA
2
HBD
108.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 9.24 | 8.715 | 0.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13128.3 | ng.hr.mL-1 | Mus musculus |
| Cmax | 4574.11 | nM | Mus musculus |
| F | 82.9 | % | Mus musculus |
| MRT | 4.06 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 0.58 | nM | 9.24 | Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60... | 29232514 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate u... | 29232514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Mus musculus | 5 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | No relevant target | 3 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Acetyl-CoA carboxylase 1 | 2 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Liver | 2 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Acetyl-CoA carboxylase 2 | 1 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Cytochrome P450 2C8 | 1 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Cytochrome P450 2C9 | 1 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Unchecked | 1 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Cytochrome P450 2D6 | 1 |
| 29232514 | 10.1021/acs.jmedchem.7b01547 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine