Compound Detail
CHEMBL5181709
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Cc1nc2ccc(-c3ccnc4[nH]c(C5CCN(CC(=O)N(C)C)CC5)cc34)cc2n1C(C)C
Basic Information
| ChEMBL ID | CHEMBL5181709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHFARWUGWOGTLO-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
4.74
ALogP
5
HBA
1
HBD
70.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
EC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Caspase-3/Caspase-7 CHEMBL3430905 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... | 34647738 |
| Cyclin-dependent kinase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... | 34647738 |
| Caspase-3/Caspase-7 | EC50 | = | 57.0 | nM | 7.24 | Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... | 34647738 |
| Cyclin-dependent kinase 2 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... | 34647738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34647738 | 10.1021/acs.jmedchem.1c01249 | ADMET | 3 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 9 | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | No relevant target | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 1 | 1 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 2 | 1 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Caspase-3/Caspase-7 | 1 |
Data from ChEMBL 36 via Core Engine