Compound Detail
CHEMBL2151733
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CC1(C)[C@@H](OC(=O)CNCCCN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2151733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCRCQKNPFDIBQS-OUNHHPCWSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
675.0
MW (Da)
7.56
ALogP
7
HBA
2
HBD
107.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.71 | 5.5067 | 1960.0 | 3 |
| 8505C CHEMBL1075387 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.32 | 5.32 | 4740.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.3 | 5.3 | 4960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1960.0 | nM | 5.71 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 21959232 |
| 8505C | IC50 | = | 2070.0 | nM | 5.68 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 2990.0 | nM | 5.52 | Cytotoxicity against human Lipo cells after 96 hrs by SRB assay | 21959232 |
| A549 | IC50 | = | 4740.0 | nM | 5.32 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 21959232 |
| DLD-1 | IC50 | = | 4960.0 | nM | 5.3 | Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 5140.0 | nM | 5.29 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 21959232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21959232 | 10.1016/j.ejmech.2011.08.038 | NON-PROTEIN TARGET | 3 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | A549 | 3 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | DLD-1 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | 8505C | 1 |
Data from ChEMBL 36 via Core Engine