Compound Detail
CHEMBL5574336
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Basic Information
| ChEMBL ID | CHEMBL5574336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPTHHKVHJDUFEA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.51
ALogP
7
HBA
3
HBD
79.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.36
IC50 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| MDA-MB-453 CHEMBL614334 | EC50 | 5.36 | 5.36 | 4330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2133 | hr | Mus musculus |
| T1/2 | 0.55 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... | 38586950 |
| MDA-MB-453 | EC50 | = | 4330.0 | nM | 5.36 | 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 | 2 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | CDK7/Cyclin H/MNAT1 | 1 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | MDA-MB-453 | 1 |
| 38586950 | 10.1021/acs.jmedchem.3c01832 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine