Compound Detail
CHEMBL341035
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Basic Information
| ChEMBL ID | CHEMBL341035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNHCVDUMPFZTRK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
3.99
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 680.0 | nM | 6.17 | In vitro antiproliferative activity against HCT116 ( human colon) cell line. | 14552792 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 730.0 | nM | 6.14 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring pho... | 14552792 |
| NCI-H460 | IC50 | = | 970.0 | nM | 6.01 | In vitro antiproliferative activity against NCI-460 (human lung) cell line. | 14552792 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 1880.0 | nM | 5.73 | Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 by measuring phos... | 14552792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14552792 | 10.1016/s0960-894x(03)00792-3 | HCT-116 | 2 |
| 14552792 | 10.1016/s0960-894x(03)00792-3 | NCI-H460 | 2 |
| 14552792 | 10.1016/s0960-894x(03)00792-3 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 14552792 | 10.1016/s0960-894x(03)00792-3 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 14552792 | 10.1016/s0960-894x(03)00792-3 | cAMP-dependent protein kinase (PKA) | 1 |
Data from ChEMBL 36 via Core Engine