Compound Detail
CHEMBL1946529
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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)/C=C/c4ccc(C(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C
Basic Information
| ChEMBL ID | CHEMBL1946529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYKPOQVDYVQFCI-BCVAITHKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
3.27
ALogP
10
HBA
1
HBD
146.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.59 | 7.59 | 25.6 | 1 |
| KB CHEMBL398 | IC50 | 7.58 | 7.58 | 26.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.51 | 7.51 | 31.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 25.57 | nM | 7.59 | Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... | 22284268 |
| KB | IC50 | = | 26.28 | nM | 7.58 | Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... | 22284268 |
| NON-PROTEIN TARGET | IC50 | = | 31.02 | nM | 7.51 | Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... | 22284268 |
| HeLa | IC50 | = | 31.18 | nM | 7.51 | Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... | 22284268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22284268 | 10.1016/j.ejmech.2012.01.017 | NON-PROTEIN TARGET | 2 |
| 22284268 | 10.1016/j.ejmech.2012.01.017 | HCT-8 | 1 |
| 22284268 | 10.1016/j.ejmech.2012.01.017 | Bel-7402 | 1 |
| 22284268 | 10.1016/j.ejmech.2012.01.017 | KETR3 | 1 |
| 22284268 | 10.1016/j.ejmech.2012.01.017 | MCF7 | 1 |
| 22284268 | 10.1016/j.ejmech.2012.01.017 | A549 | 1 |
| 22284268 | 10.1016/j.ejmech.2012.01.017 | HeLa | 1 |
| 22284268 | 10.1016/j.ejmech.2012.01.017 | KB | 1 |
Data from ChEMBL 36 via Core Engine