Compound Detail
CHEMBL4434871
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C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4434871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBYGXNURPHQSPG-MUUNZHRXSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
5.59
ALogP
6
HBA
5
HBD
134.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 8.12 | 7.91 | 7.6 | 2 |
| Homeodomain-interacting protein kinase 4 CHEMBL1075167 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Maternal embryonic leucine zipper kinase CHEMBL4578 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human Jurkat cells assessed as reduction in cell viability | 31514062 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins f... | 32150405 |
| Cyclin-dependent kinase 7 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of CDK7 (unknown origin) | 35235745 |
| Cyclin-dependent kinase 7 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of CDK7 (unknown origin) | 31514062 |
| Homeodomain-interacting protein kinase 4 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of Kinase Activity: Compounds of the invention were assayed for activ... | - |
| Maternal embryonic leucine zipper kinase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of Kinase Activity: Compounds of the invention were assayed for activ... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 1140.0 | nM | 5.94 | Inhibition of CDK2 (unknown origin) | 32150405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31514062 | 10.1016/j.ejmech.2019.111641 | Cyclin-dependent kinase 7 | 1 |
| 31514062 | 10.1016/j.ejmech.2019.111641 | Jurkat | 1 |
| 32150405 | 10.1021/acs.jmedchem.9b01985 | CDK7/Cyclin H/MNAT1 | 1 |
| 32150405 | 10.1021/acs.jmedchem.9b01985 | Cyclin-dependent kinase 2 | 1 |
| 32150405 | 10.1021/acs.jmedchem.9b01985 | Cyclin-dependent kinase 9 | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine