Compound Detail
CHEMBL5571158
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Basic Information
| ChEMBL ID | CHEMBL5571158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODTNVBQMSINVPK-HXUWFJFHSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.57
ALogP
9
HBA
4
HBD
108.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.66
EC50 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 7.01 | 7.01 | 97.4 | 1 |
| Casein kinase I isoform epsilon CHEMBL4937 | Ki | 6.96 | 6.96 | 110.8 | 1 |
| MDA-MB-453 CHEMBL614334 | EC50 | 6.04 | 6.04 | 920.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 62.4 | ng.hr.mL-1 | Mus musculus |
| CL | 62.4 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.8083 | hr | Mus musculus |
| T1/2 | 0.355 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | Ki | = | 2.2 | nM | 8.66 | Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... | 38586950 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 97.4 | nM | 7.01 | Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged h... | 38586950 |
| Casein kinase I isoform epsilon | Ki | = | 110.8 | nM | 6.96 | Inhibition of N-terminal GST-tagged human CSNK1E (1 to 348 residues) expressed i... | 38586950 |
| MDA-MB-453 | EC50 | = | 920.0 | nM | 6.04 | 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 | ADMET | 6 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | Unchecked | 2 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | CDK7/Cyclin H/MNAT1 | 1 |
| 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