Compound Detail
CHEMBL5197309
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Cc1cc(/C=C/C(=O)c2ccc(NC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)cc2)cc(C)c1C
Basic Information
| ChEMBL ID | CHEMBL5197309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTAXUVNUGCXGDB-LICLKQGHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
6.56
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
| Tubulin beta CHEMBL3832942 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of HDAC1 in human MCF7 cells using TMB as substrate incubated for 2 h... | 34826681 |
| Histone deacetylase 2 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of HDAC2 in human MCF7 cells using TMB as substrate incubated for 2 h... | 34826681 |
| HepG2 | IC50 | = | 1620.0 | nM | 5.79 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 34826681 |
| MCF7 | IC50 | = | 1880.0 | nM | 5.73 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 34826681 |
| Tubulin beta | IC50 | = | 2320.0 | nM | 5.63 | Inhibition of beta-tubulin polymerization in human MCF7 cells using TMB as subst... | 34826681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34826681 | 10.1016/j.bmc.2021.116510 | MCF7 | 1 |
| 34826681 | 10.1016/j.bmc.2021.116510 | HepG2 | 1 |
| 34826681 | 10.1016/j.bmc.2021.116510 | Tubulin beta | 1 |
| 34826681 | 10.1016/j.bmc.2021.116510 | Histone deacetylase 1 | 1 |
| 34826681 | 10.1016/j.bmc.2021.116510 | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine