Compound Detail
CHEMBL4286430
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Basic Information
| ChEMBL ID | CHEMBL4286430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKZZWESLMRHCAW-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
0.96
ALogP
9
HBA
2
HBD
118.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2667.96 | ng.hr.mL-1 | Mus musculus |
| AUC | 964.83 | ng.hr.mL-1 | Mus musculus |
| CL | 69.67 | mL.min-1.kg-1 | Mus musculus |
| F | 33.2 | % | Mus musculus |
| T1/2 | 1.18 | hr | Mus musculus |
| T1/2 | 3.97 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| CDK6/cyclin D3 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| HCT-116 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30165341 |
| MCF7 | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30165341 |
| CDK2/Cyclin A2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| HepG2 | IC50 | = | 970.0 | nM | 6.01 | Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay | 30165341 |
| PANC-1 | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay | 30165341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30165341 | 10.1016/j.ejmech.2018.08.043 | Mus musculus | 6 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | Unchecked | 2 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK2/Cyclin A2 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK4/Cyclin D3 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK6/cyclin D3 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | MCF7 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | HCT-116 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | HepG2 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine