Compound Detail
CHEMBL552717
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CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O
Basic Information
| ChEMBL ID | CHEMBL552717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMRGZMORCRUODW-SCSBYZNTSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
568.8
MW (Da)
6.90
ALogP
5
HBA
2
HBD
100.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.94
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| KB CHEMBL398 | IC50 | 4.45 | 4.45 | 35500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.37 | 4.37 | 42500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 5300.0 | nM | 5.28 | Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition bi... | 19572612 |
| HCT-116 | IC50 | = | 11400.0 | nM | 4.94 | Cytotoxicity against human HCT116 cells | 19572612 |
| L1210 | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against mouse L1210 cells | 19572612 |
| KB | IC50 | = | 35500.0 | nM | 4.45 | Cytotoxicity against human KB cells | 19572612 |
| MCF7 | IC50 | = | 42500.0 | nM | 4.37 | Cytotoxicity against human MCF7 cells | 19572612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19572612 | 10.1021/np900192r | Bcl-2-like protein 1 | 1 |
| 19572612 | 10.1021/np900192r | HCT-116 | 1 |
| 19572612 | 10.1021/np900192r | L1210 | 1 |
| 19572612 | 10.1021/np900192r | KB | 1 |
| 19572612 | 10.1021/np900192r | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine