Compound Detail
CHEMBL5594861
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Basic Information
| ChEMBL ID | CHEMBL5594861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZIBOKYMPVXMRJ-LBPRGKRZSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.65
ALogP
7
HBA
3
HBD
95.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.64
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| MDA-MB-453 CHEMBL614334 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infe... | 38000213 |
| MDA-MB-453 | EC50 | = | 2300.0 | nM | 5.64 | 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 | 2 |
| 38000213 | 10.1016/j.ejmech.2023.115955 | CDK7/Cyclin H/MNAT1 | 1 |
| 38000213 | 10.1016/j.ejmech.2023.115955 | MDA-MB-453 | 1 |
Data from ChEMBL 36 via Core Engine