Compound Detail
CHEMBL4443071
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N7CCCCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4443071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWMQWNRKNZKJLN-NWYFRHBPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
578.9
MW (Da)
8.89
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay | 31677446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31677446 | 10.1016/j.ejmech.2019.111806 | Unchecked | 2 |
| 31677446 | 10.1016/j.ejmech.2019.111806 | HCT-116 | 2 |
| 31677446 | 10.1016/j.ejmech.2019.111806 | CCRF-CEM | 1 |
| 31677446 | 10.1016/j.ejmech.2019.111806 | K562 | 1 |
| 31677446 | 10.1016/j.ejmech.2019.111806 | A549 | 1 |
| 31677446 | 10.1016/j.ejmech.2019.111806 | U2OS | 1 |
| 31677446 | 10.1016/j.ejmech.2019.111806 | BJ | 1 |
| 31677446 | 10.1016/j.ejmech.2019.111806 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine