Compound Detail
CHEMBL2419589
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CN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
Basic Information
| ChEMBL ID | CHEMBL2419589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJIFQMYFKSXDML-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.21
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 8.82 | 8.73 | 1.5 | 2 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.3 | 8.215 | 5.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 1.5 | nM | 8.82 | Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured usin... | - |
| Acetyl-CoA carboxylase 2 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-... | 23981033 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-... | 23981033 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 7.4 | nM | 8.13 | Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23981033 | 10.1021/jm401033t | ADMET | 1 |
| 23981033 | 10.1021/jm401033t | Liver microsomes | 1 |
| 23981033 | 10.1021/jm401033t | No relevant target | 1 |
| 23981033 | 10.1021/jm401033t | Acetyl-CoA carboxylase 1 | 1 |
| 23981033 | 10.1021/jm401033t | Acetyl-CoA carboxylase 2 | 1 |
Data from ChEMBL 36 via Core Engine