Compound Detail
CHEMBL4063017
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Basic Information
| ChEMBL ID | CHEMBL4063017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMQDHVBSNXSEQY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
3.68
ALogP
5
HBA
2
HBD
75.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after... | 29144137 |
| CDK9/cyclin T1 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as su... | 29144137 |
| HCT-116 | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 29144137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29144137 | 10.1021/acs.jmedchem.7b00663 | CDK2/Cyclin A2 | 2 |
| 29144137 | 10.1021/acs.jmedchem.7b00663 | CDK9/cyclin T1 | 2 |
| 29144137 | 10.1021/acs.jmedchem.7b00663 | HCT-116 | 1 |
| 29144137 | 10.1021/acs.jmedchem.7b00663 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine