Compound Detail
CHEMBL223250
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Basic Information
| ChEMBL ID | CHEMBL223250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMZIYBQONAEPNV-XYOKQWHBSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
222.3
MW (Da)
1.24
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.66
EC50 1 meas. best 9.0
Kd 1 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 41M CHEMBL614511 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| TOV112D CHEMBL3707166 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| SK-N-MC CHEMBL614163 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| No relevant target CHEMBL2362975 | Kd | 7.59 | 7.59 | 25.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 41M | IC50 | = | 0.22 | nM | 9.66 | Cytotoxicity against human 41M cells after 96 hrs by MTT assay | 17315858 |
| TOV112D | EC50 | = | 1.0 | nM | 9.0 | Growth inhibition of human TOV112D cells harbouring p53 R175H mutant incubated f... | 33538587 |
| SK-N-MC | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay | 19216562 |
| ADMET | IC50 | = | 2.7 | nM | 8.57 | Cytotoxicity against human SKBR3 cells after 96 hrs by MTT assay | 17315858 |
| No relevant target | Kd | = | 25.6 | nM | 7.59 | Binding affinity to Zn(II)+ incubated for 60 mins using RhodZin-3 by fuorescence... | 33538587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17315858 | 10.1021/jm0612618 | Ribonucleoside-diphosphate reductase subunit M2 | 6 |
| 6338234 | 10.1021/jm00355a008 | Plasmodium berghei | 3 |
| 19216562 | 10.1021/jm801585u | SK-N-MC | 2 |
| 19216562 | 10.1021/jm801585u | Serotransferrin | 2 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | No relevant target | 2 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | Unchecked | 2 |
| 1354751 | 10.1021/jm00095a027 | HuT78 | 1 |
| 1354751 | 10.1021/jm00095a027 | MT4 | 1 |
| 17315858 | 10.1021/jm0612618 | 41M | 1 |
| 17315858 | 10.1021/jm0612618 | ADMET | 1 |
| 19216562 | 10.1021/jm801585u | No relevant target | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine