Compound Detail
CHEMBL4869138
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Basic Information
| ChEMBL ID | CHEMBL4869138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGIXWWLJCGSRBH-MFKUBSTISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
3.61
ALogP
6
HBA
1
HBD
58.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.92
Kd 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | Kd | 7.58 | 7.58 | 26.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.92 | 6.835 | 120.0 | 2 |
| TOV112D CHEMBL3707166 | EC50 | 6.82 | 6.82 | 151.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | Kd | = | 26.0 | nM | 7.58 | Binding affinity to Zn(II)+ incubated for 60 mins using FluoZin-3 by fuorescence... | 33538587 |
| Unchecked | EC50 | = | 120.0 | nM | 6.92 | Growth inhibition of human TOV112D cells harbouring p53 R175H mutant incubated f... | 33538587 |
| TOV112D | EC50 | = | 151.0 | nM | 6.82 | Growth inhibition of human TOV112D cells harbouring p53 R175H mutant incubated f... | 33538587 |
| Unchecked | EC50 | = | 180.0 | nM | 6.75 | Growth inhibition of human TOV112D cells harbouring p53 R175H mutant incubated f... | 33538587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33538587 | 10.1021/acs.jmedchem.0c01360 | Unchecked | 5 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | No relevant target | 3 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | ADMET | 3 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | TOV112D | 1 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | NCI-H1299 | 1 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | Mu-type opioid receptor | 1 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | 5-hydroxytryptamine receptor 2A | 1 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine