Compound Detail
CHEMBL4592338
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Cc1csc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@@H]4CCN(C)C4)cc4nccnc34)cc12
Basic Information
| ChEMBL ID | CHEMBL4592338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOUSCGHKFHAZCQ-LJQANCHMSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.39
ALogP
7
HBA
2
HBD
83.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | IC50 | 8.4 | 6.985 | 4.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli ... | 30626557 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 2720.0 | nM | 5.57 | Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glyco... | 30626557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30626557 | 10.1016/j.bmcl.2018.12.034 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | 2 |
| 30626557 | 10.1016/j.bmcl.2018.12.034 | No relevant target | 1 |
| 30626557 | 10.1016/j.bmcl.2018.12.034 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine