Compound Detail
CHEMBL4098796
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Basic Information
| ChEMBL ID | CHEMBL4098796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKQRQRVHRJQAAP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
382.2
MW (Da)
2.45
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A1 CHEMBL3038470 | IC50 | 7.24 | 7.24 | 57.2 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.63 | 6.63 | 232.0 | 1 |
| Lymphocyte CHEMBL612599 | IC50 | 6.26 | 6.26 | 554.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A1 | IC50 | = | 57.2 | nM | 7.24 | Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated fo... | 29357250 |
| MV4-11 | IC50 | = | 232.0 | nM | 6.63 | Growth inhibition of human MV4-11 cells after 72 hrs by CellTiter-Glo assay | 29357250 |
| Lymphocyte | IC50 | = | 554.0 | nM | 6.26 | Cytotoxicity against human lymphocytes assessed as decrease in cell viability af... | 29357250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29357250 | 10.1021/acs.jmedchem.7b01261 | HCT-116 | 2 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | MGC-803 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Unchecked | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Mus musculus | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Lymphocyte | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | NCI-H82 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | MCF7 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | RS4-11 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | MV4-11 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | CDK2/Cyclin A1 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine