Compound Detail
CHEMBL4541704
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O=C(/C=C/c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc2)c1)NO
Basic Information
| ChEMBL ID | CHEMBL4541704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQONMOHAPASEMF-MDWZMJQESA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
503.0
MW (Da)
4.32
ALogP
4
HBA
5
HBD
123.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| HEL CHEMBL613888 | IC50 | 5.54 | 5.54 | 2890.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.47 | 3420.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.46 | 5.46 | 3510.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.41 | 5.41 | 3910.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.31 | 5.31 | 4910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substr... | 30879863 |
| U-937 | IC50 | = | 1030.0 | nM | 5.99 | Antiproliferative activity against human U937 cells after 48 hrs by MTT assay | 30879863 |
| HEL | IC50 | = | 2890.0 | nM | 5.54 | Antiproliferative activity against human HEL cells after 48 hrs by MTT assay | 30879863 |
| Unchecked | IC50 | = | 3420.0 | nM | 5.47 | Antiproliferative activity against human SK-N-BE(2) cells after 48 hrs by MTT as... | 30879863 |
| PC-3 | IC50 | = | 3510.0 | nM | 5.46 | Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay | 30879863 |
| HT-29 | IC50 | = | 3910.0 | nM | 5.41 | Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay | 30879863 |
| HeLa | IC50 | = | 4910.0 | nM | 5.31 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 30879863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30879863 | 10.1016/j.bmc.2019.03.008 | HeLa | 1 |
| 30879863 | 10.1016/j.bmc.2019.03.008 | Histone deacetylase | 1 |
| 30879863 | 10.1016/j.bmc.2019.03.008 | Unchecked | 1 |
| 30879863 | 10.1016/j.bmc.2019.03.008 | PC-3 | 1 |
| 30879863 | 10.1016/j.bmc.2019.03.008 | HT-29 | 1 |
| 30879863 | 10.1016/j.bmc.2019.03.008 | K562 | 1 |
| 30879863 | 10.1016/j.bmc.2019.03.008 | HEL | 1 |
| 30879863 | 10.1016/j.bmc.2019.03.008 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine