Compound Detail
CHEMBL5411079
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CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5411079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGSMRZMIAFOREB-LIFZERLNSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
491.8
MW (Da)
7.92
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| CEM-DNR CHEMBL614547 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... | 36174412 |
| CEM-DNR | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... | 36174412 |
| K562 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 36174412 |
| CCRF-CEM | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 36174412 |
| HCT-116 | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 36174412 |
| A549 | IC50 | = | 46000.0 | nM | 4.34 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 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