Compound Detail
CHEMBL4074845
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccsc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4074845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGWNLFKZAPJRSV-CNFUZAPFSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
9.05
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.68 | 4.68 | 20740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28500966 |
| A549 | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 28500966 |
| HCT-116 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 28500966 |
| MIA PaCa-2 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viabilit... | 28500966 |
| PC-3 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... | 28500966 |
| Unchecked | IC50 | = | 20740.0 | nM | 4.68 | Cytotoxicity against human FR2 cells assessed as reduction in cell viability aft... | 28500966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28500966 | 10.1016/j.ejmech.2017.04.062 | Unchecked | 6 |
| 28500966 | 10.1016/j.ejmech.2017.04.062 | A549 | 2 |
| 28500966 | 10.1016/j.ejmech.2017.04.062 | PC-3 | 2 |
| 28500966 | 10.1016/j.ejmech.2017.04.062 | MCF7 | 2 |
| 28500966 | 10.1016/j.ejmech.2017.04.062 | HCT-116 | 2 |
| 28500966 | 10.1016/j.ejmech.2017.04.062 | MIA PaCa-2 | 2 |
Data from ChEMBL 36 via Core Engine