Compound Detail
CHEMBL5594541
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5594541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBFCXGKZXRBIFF-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.37
ALogP
7
HBA
3
HBD
79.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
EC50 1 meas. best 5.35
IC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 7.0 | 7.0 | 100.1 | 1 |
| MDA-MB-453 CHEMBL614334 | EC50 | 5.35 | 5.35 | 4490.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.17 | hr | Mus musculus |
| T1/2 | 0.7 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | Ki | = | 3.8 | nM | 8.42 | Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... | 38586950 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... | 38586950 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 100.1 | nM | 7.0 | Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged h... | 38586950 |
| MDA-MB-453 | EC50 | = | 4490.0 | nM | 5.35 | 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 | ADMET | 2 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | Unchecked | 1 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | MDA-MB-453 | 1 |
Data from ChEMBL 36 via Core Engine