Compound Detail
CHEMBL5404071
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Basic Information
| ChEMBL ID | CHEMBL5404071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLZDHSRHLCFCED-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
313.8
MW (Da)
3.22
ALogP
6
HBA
3
HBD
97.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.53 | 6.53 | 295.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.6 | 5.6 | 2530.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 5.41 | 5.41 | 3920.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.93 | 4.93 | 11650.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.65 | 4.65 | 22220.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.63 | 4.63 | 23520.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 4.46 | 4.46 | 34540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 295.0 | nM | 6.53 | Inhibition of CDK9 (unknown origin) incubated for 10 mins | 36087428 |
| HeLa | IC50 | = | 2530.0 | nM | 5.6 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 36087428 |
| MOLM-13 | IC50 | = | 3920.0 | nM | 5.41 | Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... | 36087428 |
| MDA-MB-231 | IC50 | = | 11650.0 | nM | 4.93 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 36087428 |
| HCT-116 | IC50 | = | 22220.0 | nM | 4.65 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 36087428 |
| MCF7 | IC50 | = | 23520.0 | nM | 4.63 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 36087428 |
| CNE-2 | IC50 | = | 34540.0 | nM | 4.46 | Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... | 36087428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36087428 | 10.1016/j.bmc.2022.116994 | MOLM-13 | 14 |
| 36087428 | 10.1016/j.bmc.2022.116994 | Cyclin-dependent kinase 9 | 5 |
| 36087428 | 10.1016/j.bmc.2022.116994 | ADMET | 4 |
| 36087428 | 10.1016/j.bmc.2022.116994 | MDA-MB-231 | 1 |
| 36087428 | 10.1016/j.bmc.2022.116994 | HeLa | 1 |
| 36087428 | 10.1016/j.bmc.2022.116994 | CNE-2 | 1 |
| 36087428 | 10.1016/j.bmc.2022.116994 | A549 | 1 |
| 36087428 | 10.1016/j.bmc.2022.116994 | MCF7 | 1 |
| 36087428 | 10.1016/j.bmc.2022.116994 | HepG2 | 1 |
| 36087428 | 10.1016/j.bmc.2022.116994 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine