Compound Detail
CHEMBL4214022
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Basic Information
| ChEMBL ID | CHEMBL4214022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHLHXHOGVCAPFR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
364.2
MW (Da)
5.03
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.68
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 5.53 | 5.06 | 2980.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 230407.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 71854.0 | ng.hr.mL-1 | Cavia porcellus |
| Cmax | 305068.92 | nM | Cavia porcellus |
| Cmax | 86550.61 | nM | Cavia porcellus |
| F | 156.0 | % | Cavia porcellus |
| T1/2 | 5.1 | hr | Cavia porcellus |
| T1/2 | 1.4 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as s... | 36150342 |
| Phosphotyrosine protein phosphatase | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of Mycobacterium tuberculosis ptpB | 37348296 |
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 25800.0 | nM | 4.59 | Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... | 35286928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30153005 | 10.1021/acs.jmedchem.8b00832 | Cavia porcellus | 8 |
| 30153005 | 10.1021/acs.jmedchem.8b00832 | Mycobacterium tuberculosis | 7 |
| 30153005 | 10.1021/acs.jmedchem.8b00832 | Phosphotyrosine protein phosphatase ptpB | 3 |
| 30153005 | 10.1021/acs.jmedchem.8b00832 | Phosphotyrosine protein phosphatase | 3 |
| 30153005 | 10.1021/acs.jmedchem.8b00832 | ADMET | 3 |
| 30153005 | 10.1021/acs.jmedchem.8b00832 | No relevant target | 2 |
| 35286928 | 10.1016/j.ejmech.2022.114235 | Phosphotyrosine-protein phosphatase PTPB | 2 |
| 30153005 | 10.1021/acs.jmedchem.8b00832 | Mycobacterium tuberculosis variant bovis BCG | 1 |
| 36150342 | 10.1016/j.bmc.2022.117006 | Phosphotyrosine-protein phosphatase PTPB | 1 |
| 37348296 | 10.1016/j.ejmech.2023.115571 | Phosphotyrosine protein phosphatase | 1 |
Data from ChEMBL 36 via Core Engine