Compound Detail
CHEMBL5573538
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CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL5573538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOPQDQBLBCRZES-AWEZNQCLSA-N |
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.12
ALogP
7
HBA
3
HBD
106.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.85
IC50 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| MDA-MB-453 CHEMBL614334 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 78.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 152.0 | ng.hr.mL-1 | Mus musculus |
| CL | 212.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.061 | ug.mL-1 | Mus musculus |
| F | 22.9 | % | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 0.3833 | hr | Mus musculus |
| T1/2 | 1.59 | hr | Mus musculus |
| T1/2 | 1.52 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 8.8 | nM | 8.06 | Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infe... | 38000213 |
| MDA-MB-453 | EC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human MDA-MB-453 cells incubated for 120 hrs ... | 38000213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38000213 | 10.1016/j.ejmech.2023.115955 | ADMET | 10 |
| 38000213 | 10.1016/j.ejmech.2023.115955 | CDK7/Cyclin H/MNAT1 | 1 |
| 38000213 | 10.1016/j.ejmech.2023.115955 | Cyclin-Y/Cyclin-dependent kinase 16 | 1 |
| 38000213 | 10.1016/j.ejmech.2023.115955 | CDK18/Cyclin Y | 1 |
| 38000213 | 10.1016/j.ejmech.2023.115955 | MDA-MB-453 | 1 |
Data from ChEMBL 36 via Core Engine