Compound Detail
CHEMBL3663770
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Basic Information
| ChEMBL ID | CHEMBL3663770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYGCBFRVFDUTBD-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
4.19
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
EC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.0 | 7.5967 | 10.0 | 3 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Caspase-3/Caspase-7 CHEMBL3430905 | EC50 | 7.12 | 7.12 | 75.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 142.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| Vd | 5.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... | 34647738 |
| Cyclin-dependent kinase 9 | IC50 | = | 23.0 | nM | 7.64 | LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... | - |
| CDK9/cyclin T1 | IC50 | = | 23.0 | nM | 7.64 | LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... | 34647738 |
| Caspase-3/Caspase-7 | EC50 | = | 75.0 | nM | 7.12 | Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... | 34647738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34647738 | 10.1021/acs.jmedchem.1c01249 | ADMET | 6 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | No relevant target | 3 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 9 | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Caspase-3/Caspase-7 | 1 |
Data from ChEMBL 36 via Core Engine