Compound Detail
CHEMBL5204939
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CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(CC5CCOCC5)c4)ccnc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL5204939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMAIFDSGMXPVOC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
3.09
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... | 34647738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 9 | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | ADMET | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine