Compound Detail
CHEMBL4868447
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Basic Information
| ChEMBL ID | CHEMBL4868447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNNXERNBPXXNLK-WOJGMQOQSA-N |
3
Targets
4
Activities
3
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
2.80
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.2
EC50 1 meas. best 8.4
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TOV112D CHEMBL3707166 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| No relevant target CHEMBL2362975 | Kd | 7.2 | 6.985 | 63.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TOV112D | EC50 | = | 4.0 | nM | 8.4 | Growth inhibition of human TOV112D cells harbouring p53 R175H mutant incubated f... | 33538587 |
| MCF7 | IC50 | = | 22.0 | nM | 7.66 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 38551814 |
| No relevant target | Kd | = | 63.0 | nM | 7.2 | Binding affinity to Zn(II)+ incubated for 60 mins using FluoZin-3 by fuorescence... | 33538587 |
| No relevant target | Kd | = | 171.0 | nM | 6.77 | Binding affinity to Zn(II)+ incubated for 60 mins using RhodZin-3 by fuorescence... | 33538587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33538587 | 10.1021/acs.jmedchem.0c01360 | Unchecked | 3 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | No relevant target | 2 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | TOV112D | 1 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | NCI-H1299 | 1 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | ADMET | 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 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | MCF7 | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine