Compound Detail
CHEMBL4849464
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Basic Information
| ChEMBL ID | CHEMBL4849464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWJDMRPMFRWAOP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
3.33
ALogP
7
HBA
1
HBD
67.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 5.97 | 5.97 | 1071.9 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.7 | 5.7 | 2006.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.52 | 5.52 | 3010.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.51 | 5.51 | 3070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 530.0 | nM | 6.28 | Growth inhibition of human BT-549 cells assessed as cell viability measured afte... | 34538051 |
| Cyclin-dependent kinase 9 | IC50 | = | 1071.9 | nM | 5.97 | Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 38885173 |
| Cyclin-dependent kinase 2 | IC50 | = | 2006.0 | nM | 5.7 | Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 38885173 |
| MDA-MB-231 | IC50 | = | 3010.0 | nM | 5.52 | Growth inhibition of human MDA-MB-231 cells assessed as cell viability measured ... | 34538051 |
| MDA-MB-468 | IC50 | = | 3070.0 | nM | 5.51 | Growth inhibition of human MDA-MB-468 cells assessed as cell viability measured ... | 34538051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34538051 | 10.1021/acs.jmedchem.1c01350 | MDA-MB-468 | 1 |
| 34538051 | 10.1021/acs.jmedchem.1c01350 | BT-549 | 1 |
| 34538051 | 10.1021/acs.jmedchem.1c01350 | MDA-MB-231 | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Cyclin-dependent kinase 9 | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Cyclin-dependent kinase 2 | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine