Compound Detail
CHEMBL384522
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Basic Information
| ChEMBL ID | CHEMBL384522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIZWLTGEKASELT-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
466.7
MW (Da)
6.84
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NCI-H460 CHEMBL396 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| DLD-1 CHEMBL614285 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| A498 CHEMBL614516 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Malme-3M CHEMBL614021 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| T47D CHEMBL614361 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 1200.0 | nM | 5.92 | Inhibition of HCT116 cell proliferation (mean) | 17257837 |
| NCI-H460 | EC50 | = | 1500.0 | nM | 5.82 | Inhibition of NCI-H460 cell proliferation (mean) | 17257837 |
| DLD-1 | EC50 | = | 1800.0 | nM | 5.75 | Inhibition of DLD-1 cell proliferation (mean) | 17257837 |
| MDA-MB-231 | EC50 | = | 1900.0 | nM | 5.72 | Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) | 17257837 |
| A498 | EC50 | = | 2600.0 | nM | 5.58 | Inhibition of A498 cell proliferation (mean) | 17257837 |
| Malme-3M | EC50 | = | 3000.0 | nM | 5.52 | Inhibition of MALME-3M cell proliferation (mean) | 17257837 |
| PC-3 | EC50 | = | 3200.0 | nM | 5.5 | Inhibition of PC-3 cell proliferation (mean) | 17257837 |
| T47D | EC50 | = | 4300.0 | nM | 5.37 | Inhibition of T-47D cell proliferation (mean of two experiments) | 17257837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17257837 | 10.1016/j.bmcl.2006.12.117 | ADMET | 4 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | Histone deacetylase 1 | 2 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | Homo sapiens | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | A498 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | DLD-1 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | PC-3 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | T47D | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | HCT-116 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | NCI-H460 | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | Malme-3M | 1 |
| 17257837 | 10.1016/j.bmcl.2006.12.117 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine