Compound Detail
CHEMBL1964250
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Basic Information
| ChEMBL ID | CHEMBL1964250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEHDHLJQYLJHHS-SILNSSARSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
2.68
ALogP
10
HBA
3
HBD
137.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 4.5 | nM | 8.35 | Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) | 11728181 |
| Cyclin-dependent kinase 1 | IC50 | = | 72.0 | nM | 7.14 | Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) | 11728181 |
| RKO | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of RKO tumor cell proliferation | 11728181 |
| MDA-MB-468 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of MDA-MB468 tumor cell proliferation | 11728181 |
| SW-620 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of SW620 tumor cell proliferation | 11728181 |
| HT-29 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of HT-29 tumor cell proliferation | 11728181 |
| HFF | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human foreskin fibroblasts (HFF) proliferation | 11728181 |
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of progression of cells from G1 into S-phase by BrdU incorporation as... | 11728181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728181 | 10.1021/jm010117d | Cyclin-dependent kinase 1 | 1 |
| 11728181 | 10.1021/jm010117d | Cyclin-dependent kinase 2 | 1 |
| 11728181 | 10.1021/jm010117d | Unchecked | 1 |
| 11728181 | 10.1021/jm010117d | HFF | 1 |
| 11728181 | 10.1021/jm010117d | HT-29 | 1 |
| 11728181 | 10.1021/jm010117d | MDA-MB-468 | 1 |
| 11728181 | 10.1021/jm010117d | RKO | 1 |
| 11728181 | 10.1021/jm010117d | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine