Compound Detail
CHEMBL5573301
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Basic Information
| ChEMBL ID | CHEMBL5573301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZQDFIKUYBSQRQ-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
4.59
ALogP
8
HBA
3
HBD
88.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.47
EC50 1 meas. best 5.79
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Casein kinase I isoform epsilon CHEMBL4937 | Ki | 7.58 | 7.58 | 26.6 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| MDA-MB-453 CHEMBL614334 | EC50 | 5.79 | 5.79 | 1620.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.405 | hr | Mus musculus |
| T1/2 | 0.1817 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | Ki | = | 3.4 | nM | 8.47 | Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... | 38586950 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... | 38586950 |
| Casein kinase I isoform epsilon | Ki | = | 26.6 | nM | 7.58 | Inhibition of N-terminal GST-tagged human CSNK1E (1 to 348 residues) expressed i... | 38586950 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 125.9 | nM | 6.9 | Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged h... | 38586950 |
| MDA-MB-453 | EC50 | = | 1620.0 | nM | 5.79 | Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... | 38586950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38586950 | 10.1021/acs.jmedchem.3c01832 | CDK7/Cyclin H/MNAT1 | 3 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | Unchecked | 2 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | ADMET | 2 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | MDA-MB-453 | 1 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | Casein kinase I isoform epsilon | 1 |
Data from ChEMBL 36 via Core Engine