Compound Detail
CHEMBL1269522
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1269522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPRFSURJVLYREH-AWTOMRQRSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
555.8
MW (Da)
6.40
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.40
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
| SW-1736 CHEMBL614773 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.6 | 5.6 | 2500.0 | 2 |
| DLD-1 CHEMBL614285 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1720.0 | nM | 5.76 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 20932766 |
| SW-1736 | IC50 | = | 1820.0 | nM | 5.74 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 20932766 |
| A549 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 20932766 |
| NON-PROTEIN TARGET | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 20932766 |
| DLD-1 | IC50 | = | 2510.0 | nM | 5.6 | Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay | 20932766 |
| NON-PROTEIN TARGET | IC50 | = | 2520.0 | nM | 5.6 | Cytotoxicity against human Lipo cells after 96 hrs by SRB assay | 20932766 |
| MCF7 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 20932766 |
| 8505C | IC50 | = | 2550.0 | nM | 5.59 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 20932766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20932766 | 10.1016/j.bmc.2010.08.054 | A549 | 3 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | NON-PROTEIN TARGET | 2 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | 8505C | 1 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | A2780 | 1 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | DLD-1 | 1 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | MCF7 | 1 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | SW-1736 | 1 |
Data from ChEMBL 36 via Core Engine