Compound Detail
CHEMBL4575399
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O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL4575399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCNOUPDONSUZSJ-JXMROGBWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
3.06
ALogP
5
HBA
5
HBD
136.2
PSA (Ų)
0.15
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| HEL CHEMBL613888 | IC50 | 4.98 | 4.98 | 10540.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.92 | 4.92 | 11910.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 73.0 | nM | 7.14 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substr... | 30879863 |
| U-937 | IC50 | = | 9280.0 | nM | 5.03 | Antiproliferative activity against human U937 cells after 48 hrs by MTT assay | 30879863 |
| HEL | IC50 | = | 10540.0 | nM | 4.98 | Antiproliferative activity against human HEL cells after 48 hrs by MTT assay | 30879863 |
| PC-3 | IC50 | = | 11910.0 | nM | 4.92 | Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay | 30879863 |
| HeLa | IC50 | = | 17400.0 | nM | 4.76 | 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