Compound Detail
CHEMBL399379
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Basic Information
| ChEMBL ID | CHEMBL399379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIIPNDKXZOTLEA-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
424.3
MW (Da)
5.18
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL3720 | IC50 | 6.89 | 6.462 | 130.0 | 5 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.3 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 13000.0 | nM | Mus musculus |
| F | 55.0 | % | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human recombinant ATP-citrate lyase | 17383874 |
| ATP-citrate synthase | IC50 | = | 377.0 | nM | 6.42 | Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substra... | 28129980 |
| ATP-citrate synthase | IC50 | = | 442.0 | nM | 6.36 | Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substra... | 27997879 |
| ATP-citrate synthase | IC50 | = | 460.0 | nM | 6.34 | Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by l... | 37196240 |
| ATP-citrate synthase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of ACL (unknown origin) | 37291059 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human ACC1 | 17383874 |
| HepG2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of total lipid synthesis HepG2 cells assessed as incorporation of [14... | 17383874 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human ACC2 | 17383874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17383874 | 10.1016/j.bmcl.2007.03.017 | Mus musculus | 17 |
| 17383874 | 10.1016/j.bmcl.2007.03.017 | HepG2 | 2 |
| 27997879 | 10.1016/j.ejmech.2016.12.018 | A549 | 2 |
| 27997879 | 10.1016/j.ejmech.2016.12.018 | Unchecked | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 17383874 | 10.1016/j.bmcl.2007.03.017 | ATP-citrate synthase | 1 |
| 17383874 | 10.1016/j.bmcl.2007.03.017 | Acetyl-CoA carboxylase 1 | 1 |
| 17383874 | 10.1016/j.bmcl.2007.03.017 | Acetyl-CoA carboxylase 2 | 1 |
| 27997879 | 10.1016/j.ejmech.2016.12.018 | ATP-citrate synthase | 1 |
| 28129980 | 10.1016/j.bmcl.2017.01.001 | ATP-citrate synthase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 37196240 | 10.1021/acs.jnatprod.3c00040 | ATP-citrate synthase | 1 |
| 37291059 | 10.1021/acs.jnatprod.3c00181 | ATP-citrate synthase | 1 |
Data from ChEMBL 36 via Core Engine