Compound Detail
CHEMBL5416120
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Cc1cc(=O)oc2cc(OCCCN3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL5416120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWIOKMKBFQAIMD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
11
Publications
0
Known Names
Molecular Properties
612.8
MW (Da)
5.96
ALogP
11
HBA
2
HBD
130.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U2932 CHEMBL4296507 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 143.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 116.0 | ng.hr.mL-1 | Mus musculus |
| CL | 140.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 144.59 | nM | Mus musculus |
| F | 24.6 | % | Mus musculus |
| MRT | 3.84 | hr | Mus musculus |
| MRT | 0.674 | hr | Mus musculus |
| T1/2 | 3.61 | hr | Mus musculus |
| T1/2 | 1.03 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2932 | IC50 | = | 45.0 | nM | 7.35 | Cytotoxicity against human U2932 cells assessed as inhibition of cell growth mea... | 37671907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37671907 | 10.1021/acs.jmedchem.3c00828 | Cyclin-dependent kinase 9 | 22 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | ADMET | 11 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | Unchecked | 7 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | U2932 | 5 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | CDK9/cyclin T1 | 1 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | Cyclin-dependent kinase 1 | 1 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | HCT-116 | 1 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | HCT-8 | 1 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | A2780 | 1 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | KP-4 | 1 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine