Compound Detail
CHEMBL2348645
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Basic Information
| ChEMBL ID | CHEMBL2348645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCKLVLDQAAHMQR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.56
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | Ki | 6.54 | 6.54 | 286.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 95.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 inse... | 23301767 |
| Cyclin-dependent kinase 1/cyclin B1 | Ki | = | 35.0 | nM | 7.46 | Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 inse... | 23301767 |
| Cyclin-dependent kinase 2/cyclin A | Ki | = | 42.0 | nM | 7.38 | Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 inse... | 23301767 |
| Cyclin-dependent kinase 7/ cyclin H | Ki | = | 286.0 | nM | 6.54 | Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 ... | 23301767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 23301767 | 10.1021/jm301475f | HCT-116 | 1 |
| 23301767 | 10.1021/jm301475f | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 23301767 | 10.1021/jm301475f | Cyclin-dependent kinase 2/cyclin A | 1 |
| 23301767 | 10.1021/jm301475f | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 23301767 | 10.1021/jm301475f | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine