Compound Detail
CHEMBL5890443
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COC(=O)C1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CCC1
Basic Information
| ChEMBL ID | CHEMBL5890443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARWIIRHHGSTTOU-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
607.5
MW (Da)
4.29
ALogP
10
HBA
0
HBD
98.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 550.0 | nM | 6.26 | In Vitro Acetyl-CoA Carboxylase (ACC) Inhibition Assay: An exemplary procedure f... | - |
Data from ChEMBL 36 via Core Engine