Compound Detail
CHEMBL2151725
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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)[C@@H](N)CSCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL2151725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJNPCTJCSHHACY-ZTQKKLPLSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
678.0
MW (Da)
8.31
ALogP
7
HBA
1
HBD
95.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.81
Ki 1 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 8505C CHEMBL1075387 | IC50 | 4.81 | 4.81 | 15450.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.8 | 4.7867 | 15840.0 | 3 |
| SW-1736 CHEMBL614773 | IC50 | 4.8 | 4.8 | 15690.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 4.39 | 4.39 | 40580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 8505C | IC50 | = | 15450.0 | nM | 4.81 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 15840.0 | nM | 4.8 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 21959232 |
| SW-1736 | IC50 | = | 15690.0 | nM | 4.8 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 16780.0 | nM | 4.78 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 16720.0 | nM | 4.78 | Cytotoxicity against human Lipo cells after 96 hrs by SRB assay | 21959232 |
| A549 | IC50 | = | 17900.0 | nM | 4.75 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 21959232 |
| Acetylcholinesterase | Ki | = | 40580.0 | nM | 4.39 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 24853320 |
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 | SW-1736 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | 8505C | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Acetylcholinesterase | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Cholinesterase | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine