Compound Detail
CHEMBL271136
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COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL271136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVJVXBGHOZRDRF-UHFFFAOYSA-N |
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
2.05
ALogP
8
HBA
4
HBD
161.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.77 | 8.77 | 1.7 | 2 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 8.03 | 8.03 | 9.3 | 2 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| HFF CHEMBL614071 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 1.7 | nM | 8.77 | Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) | 11728181 |
| Cyclin-dependent kinase 2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of CDK2 | 18271520 |
| Cyclin-dependent kinase 1 | IC50 | = | 9.3 | nM | 8.03 | Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) | 11728181 |
| Cyclin-dependent kinase 1 | IC50 | = | 9.3 | nM | 8.03 | Inhibition of CDK1 | 18271520 |
| MDA-MB-468 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of MDA-MB468 tumor cell proliferation | 11728181 |
| HT-29 | IC50 | = | 660.0 | nM | 6.18 | Inhibition of HT-29 tumor cell proliferation | 11728181 |
| SW-620 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of SW620 tumor cell proliferation | 11728181 |
| HFF | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human foreskin fibroblasts (HFF) proliferation | 11728181 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of progression of cells from G1 into S-phase by BrdU incorporation as... | 11728181 |
| RKO | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of RKO tumor cell proliferation | 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 |
| 18271520 | 10.1021/jm070654j | Cyclin-dependent kinase 2 | 1 |
| 18271520 | 10.1021/jm070654j | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine