Compound Detail
CHEMBL5408390
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Cc1oc(=O)oc1COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5nccnc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL5408390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPEAYAZYNAVUCH-FPTKALECSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
7.83
ALogP
7
HBA
0
HBD
95.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.64 | 12000.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
| CEM-DNR CHEMBL614547 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 26.0 | nM | 7.58 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 36174412 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... | 36174412 |
| CCRF-CEM | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 36174412 |
| U2OS | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... | 36174412 |
| A549 | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 36174412 |
| Unchecked | IC50 | = | 44000.0 | nM | 4.36 | Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... | 36174412 |
| CEM-DNR | IC50 | = | 50000.0 | nM | 4.3 | 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 | 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