Compound Detail
CHEMBL4785069
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CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cccc(-c4cccc(C(=O)O)c4)c3)CC1)O2
Basic Information
| ChEMBL ID | CHEMBL4785069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNLXGPILKXVFKA-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.64
ALogP
6
HBA
1
HBD
101.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 6.7 | 6.7 | 199.5 | 2 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 5.82 | 5.81 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 1584.89 | nM | 5.8 | 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 | Acetyl-CoA carboxylase 2 | 2 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Acetyl-CoA carboxylase 1 | 2 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine