Compound Detail
CHEMBL4781506
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O=C(/C=C/c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3ccccc32)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL4781506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWRDINXLORESPD-UKWYGSKLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.77
ALogP
6
HBA
4
HBD
114.3
PSA (Ų)
0.21
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H23 CHEMBL614997 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H23 | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against human NCI-H23 cells by colorimetric method | 32916298 |
| SW-620 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human SW620 cells by colorimetric method | 32916298 |
| PC-3 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human PC3 cells by colorimetric method | 32916298 |
| Histone deacetylase | IC50 | = | 95.0 | nM | 7.02 | Inhibition of HDAC in human HeLa nuclear extract using fluoroscence-labeled acet... | 32916298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32916298 | 10.1016/j.bmcl.2020.127537 | SW-620 | 5 |
| 32916298 | 10.1016/j.bmcl.2020.127537 | NCI-H23 | 3 |
| 32916298 | 10.1016/j.bmcl.2020.127537 | PC-3 | 2 |
| 32916298 | 10.1016/j.bmcl.2020.127537 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine