Compound Detail
CHEMBL459929
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Basic Information
| ChEMBL ID | CHEMBL459929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNJJARMKEXNMBM-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.9
MW (Da)
5.28
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Ki 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| M-phase inducer phosphatase 1 CHEMBL3775 | IC50 | 6.1 | 6.095 | 800.0 | 2 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 5.7 | 5.7 | 1980.0 | 2 |
| Alkaline phosphatase, germ cell type CHEMBL3402 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| M-phase inducer phosphatase 1 CHEMBL3775 | Ki | 4.43 | 4.43 | 37470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| M-phase inducer phosphatase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human Cdc25A | 21420867 |
| M-phase inducer phosphatase 1 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of Cdc25A (336-523) expressed in Escherichia coli | 18714978 |
| M-phase inducer phosphatase 2 | IC50 | = | 1980.0 | nM | 5.7 | Inhibition of Cdc25B (378-566) expressed in Escherichia coli | 18714978 |
| M-phase inducer phosphatase 2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human Cdc25B | 21420867 |
| Alkaline phosphatase, germ cell type | IC50 | = | 15300.0 | nM | 4.82 | PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... | - |
| M-phase inducer phosphatase 1 | Ki | = | 37470.0 | nM | 4.43 | Binding affinity to Cdc25A (336-523) expressed in Escherichia coli by steady-sta... | 18714978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18714978 | 10.1021/jm701157g | M-phase inducer phosphatase 1 | 3 |
| 18714978 | 10.1021/jm701157g | M-phase inducer phosphatase 2 | 2 |
| 21420867 | 10.1016/j.bmc.2011.02.047 | M-phase inducer phosphatase 1 | 1 |
| 21420867 | 10.1016/j.bmc.2011.02.047 | M-phase inducer phosphatase 2 | 1 |
Data from ChEMBL 36 via Core Engine