Compound Detail
CHEMBL4549278
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4549278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSHKUDAKRMLDCT-VOTSOKGWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
1.81
ALogP
9
HBA
3
HBD
117.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| CAL-148 CHEMBL1075407 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 5.8 | nM | 8.24 | Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC1 express... | 31272794 |
| CDK2/Cyclin A2 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21... | 31272794 |
| HepG2 | IC50 | = | 770.0 | nM | 6.11 | Antiproliferative activity against human HepG2 cells measured after 72 hrs by CC... | 31272794 |
| CAL-148 | IC50 | = | 1140.0 | nM | 5.94 | Antiproliferative activity against human CAL148 cells measured after 72 hrs by C... | 31272794 |
| A549 | IC50 | = | 1490.0 | nM | 5.83 | Antiproliferative activity against human A549 cells measured after 72 hrs by CCK... | 31272794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31272794 | 10.1016/j.bmcl.2019.06.059 | Histone deacetylase 1 | 3 |
| 31272794 | 10.1016/j.bmcl.2019.06.059 | CDK2/Cyclin A2 | 3 |
| 31272794 | 10.1016/j.bmcl.2019.06.059 | A549 | 1 |
| 31272794 | 10.1016/j.bmcl.2019.06.059 | HepG2 | 1 |
| 31272794 | 10.1016/j.bmcl.2019.06.059 | CAL-148 | 1 |
Data from ChEMBL 36 via Core Engine