Compound Detail
CHEMBL5574526
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Basic Information
| ChEMBL ID | CHEMBL5574526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOPGCNRZFZPRGB-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
3.45
ALogP
8
HBA
2
HBD
79.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.52
EC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 8.52 | 8.52 | 3.0 | 2 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | Ki | 7.51 | 7.51 | 30.7 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | Ki | 7.0 | 7.0 | 100.6 | 1 |
| MKN-1 CHEMBL614352 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.032 | hr | Mus musculus |
| T1/2 | 0.6017 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 3.0 | nM | 8.52 | Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/c... | 38583237 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 3.0 | nM | 8.52 | Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/c... | 38583237 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | Ki | = | 30.7 | nM | 7.51 | Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 1... | 38583237 |
| CDK9/cyclin T1 | Ki | = | 60.0 | nM | 7.22 | Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372... | 38583237 |
| CDK7/Cyclin H/MNAT1 | Ki | = | 100.6 | nM | 7.0 | Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in bacu... | 38583237 |
| MKN-1 | EC50 | = | 3400.0 | nM | 5.47 | Antiproliferative activity against human MKN-1 cells incubated for 5 days by CCK... | 38583237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38583237 | 10.1016/j.bmc.2024.117711 | Unchecked | 3 |
| 38583237 | 10.1016/j.bmc.2024.117711 | Cyclin-dependent kinase 2/cyclin E1 | 2 |
| 38583237 | 10.1016/j.bmc.2024.117711 | ADMET | 2 |
| 38583237 | 10.1016/j.bmc.2024.117711 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 38583237 | 10.1016/j.bmc.2024.117711 | CDK7/Cyclin H/MNAT1 | 1 |
| 38583237 | 10.1016/j.bmc.2024.117711 | CDK9/cyclin T1 | 1 |
| 38583237 | 10.1016/j.bmc.2024.117711 | MKN-1 | 1 |
Data from ChEMBL 36 via Core Engine