Compound Detail
CHEMBL2376784
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CC(=O)OCC(C)NC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL2376784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZYDLJDQKGXRCU-CWIWTDBESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
671.9
MW (Da)
6.30
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.04 | 5.04 | 9120.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 4.83 | 4.83 | 14690.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.72 | 4.72 | 18850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 23558236 |
| HeLa | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 23558236 |
| HepG2 | IC50 | = | 9120.0 | nM | 5.04 | Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay | 23558236 |
| NCI-H446 | IC50 | = | 14690.0 | nM | 4.83 | Cytotoxicity against human NCI-H446 cells after 24 hrs by MTT assay | 23558236 |
| NON-PROTEIN TARGET | IC50 | = | 18850.0 | nM | 4.72 | Cytotoxicity against human SPC-A1 cells after 24 hrs by MTT assay | 23558236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23558236 | 10.1016/j.bmcl.2013.03.005 | NCI-H446 | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | HepG2 | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | HeLa | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | NON-PROTEIN TARGET | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine