Compound Detail
CHEMBL3961590
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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)CC(N=[N+]=[N-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3961590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRDWMRBOJLEHMW-LVZHBEPHSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
7.67
ALogP
3
HBA
1
HBD
103.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.97 | 4.715 | 10600.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 10600.0 | nM | 4.97 | Cytotoxicity against human K562-TAX cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against human K562 cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human CEM/DNR cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 25700.0 | nM | 4.59 | Cytotoxicity against human A549 cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 48900.0 | nM | 4.31 | Cytotoxicity against human U2OS cells after 72 hrs by MTS assay | 27236068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27236068 | 10.1016/j.ejmech.2016.05.029 | NON-PROTEIN TARGET | 10 |
| 27236068 | 10.1016/j.ejmech.2016.05.029 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine