Compound Detail
CHEMBL5398712
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C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn([C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5398712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEYHNDWKYIRKSH-ZVMRQLJJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
902.1
MW (Da)
6.74
ALogP
16
HBA
0
HBD
197.2
PSA (Ų)
0.14
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-DNR CHEMBL614547 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-DNR | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... | 36174412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36174412 | 10.1016/j.ejmech.2022.114777 | ADMET | 12 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | No relevant target | 4 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | Unchecked | 2 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | CCRF-CEM | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | CEM-DNR | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | K562 | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | HCT-116 | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | A549 | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | U2OS | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | BJ | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine