Compound Detail
CHEMBL5425180
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Basic Information
| ChEMBL ID | CHEMBL5425180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCPHBPHEMUDTST-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
3.13
ALogP
6
HBA
3
HBD
97.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.3 | 6.3 | 504.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.84 | 4.84 | 14520.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.6 | 4.6 | 25050.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.55 | 4.55 | 28160.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.54 | 4.54 | 28990.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.54 | 4.54 | 28970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 504.0 | nM | 6.3 | Inhibition of CDK9 (unknown origin) incubated for 10 mins | 36087428 |
| MOLM-13 | IC50 | = | 4580.0 | nM | 5.34 | Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... | 36087428 |
| MDA-MB-231 | IC50 | = | 14520.0 | nM | 4.84 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 36087428 |
| HeLa | IC50 | = | 25050.0 | nM | 4.6 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 36087428 |
| A549 | IC50 | = | 28160.0 | nM | 4.55 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 36087428 |
| MCF7 | IC50 | = | 28990.0 | nM | 4.54 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 36087428 |
| HepG2 | IC50 | = | 28970.0 | nM | 4.54 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 36087428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36087428 | 10.1016/j.bmc.2022.116994 | ADMET | 4 |
| 36087428 | 10.1016/j.bmc.2022.116994 | Cyclin-dependent kinase 9 | 2 |
| 36087428 | 10.1016/j.bmc.2022.116994 | MOLM-13 | 1 |
| 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 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine