Compound Detail
CHEMBL4744660
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Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)c3c(c(C(=O)O)nn3C(C)C)C4)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4744660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXFRAMHEQVKGIH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.40
ALogP
6
HBA
2
HBD
121.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 5.92 | 5.91 | 1200.0 | 2 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 4.92 | 4.91 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 12589.25 | nM | 4.9 | 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