Compound Detail
CHEMBL4743101
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COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc(-c2ccc(C(=O)O)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4743101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOXUEBSSMXLBTF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.05
ALogP
8
HBA
1
HBD
123.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 7.9 | 7.895 | 12.6 | 2 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 7.7 | 7.68 | 19.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 322.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 299.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 54.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 103.94 | nM | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| Fu | 0.07 | - | Mus musculus |
| Fu | 0.17 | - | Mus musculus |
| T1/2 | 5.7 | hr | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 12.59 | nM | 7.9 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 19.95 | nM | 7.7 | Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... | 32809824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32809824 | 10.1021/acs.jmedchem.0c00640 | ADMET | 16 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Acetyl-CoA carboxylase 2 | 2 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Acetyl-CoA carboxylase 1 | 2 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Unchecked | 1 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine