Compound Detail
CHEMBL3785113
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CC(=O)CCO[C@@]12C[C@@H]3[C@@H](NC(=O)c4ccc(Br)n43)[C@@H]1NC(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL3785113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNDFZQZODVMSNH-KBNOKHGBSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
411.3
MW (Da)
1.02
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.24 | 5.24 | 5740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 16.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1720.0 | nM | 5.76 | Cytotoxicity against human HeLa cells after 24 hrs by [3H]-thymidine incorporati... | 26951751 |
| NON-PROTEIN TARGET | IC50 | = | 5740.0 | nM | 5.24 | Cytotoxicity against human CLL cells after 24 hrs by annexin-V/PI staining based... | 26951751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26951751 | 10.1016/j.bmcl.2016.02.051 | HeLa | 1 |
| 26951751 | 10.1016/j.bmcl.2016.02.051 | NON-PROTEIN TARGET | 1 |
| 26951751 | 10.1016/j.bmcl.2016.02.051 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine