Compound Detail
CHEMBL6052720
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CNC(=O)CC1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL6052720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPJOXXOZIYNMTM-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
606.5
MW (Da)
3.87
ALogP
9
HBA
1
HBD
100.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 1 | IC50 | = | 5.5 | nM | 8.26 | In Vitro Acetyl-CoA Carboxylase (ACC) Inhibition Assay: An exemplary procedure f... | - |
| Acetyl-CoA carboxylase 2 | IC50 | = | 55.0 | nM | 7.26 | In Vitro Acetyl-CoA Carboxylase (ACC) Inhibition Assay: An exemplary procedure f... | - |
Data from ChEMBL 36 via Core Engine