Compound Detail
CHEMBL5173041
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COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL5173041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZHSZLCNRSFFOM-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.37
ALogP
6
HBA
1
HBD
83.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
EC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.05 | 6.6233 | 9.0 | 3 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Caspase-3/Caspase-7 CHEMBL3430905 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... | 34647738 |
| Cyclin-dependent kinase 1 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... | 34647738 |
| Cyclin-dependent kinase 9 | IC50 | = | 990.0 | nM | 6.0 | Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... | 34647738 |
| Cyclin-dependent kinase 9 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... | 34647738 |
| Caspase-3/Caspase-7 | EC50 | = | 2700.0 | nM | 5.57 | Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... | 34647738 |
| Cyclin-dependent kinase 2 | IC50 | = | 3100.0 | nM | 5.51 | 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 | Cyclin-dependent kinase 9 | 3 |
| 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