Compound Detail
CHEMBL190643
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Basic Information
| ChEMBL ID | CHEMBL190643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXKGSLMPGXZMRN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.00
ALogP
9
HBA
3
HBD
146.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 4.5 | nM | 8.35 | Inhibition of Cyclin B-cyclin-dependent kinase 1 | 15974571 |
| PC-3 | IC50 | = | 160.0 | nM | 6.8 | In vitro inhibitory concentration against cell proliferation in human PC-3 (pros... | 15974571 |
| HeLa | IC50 | = | 550.0 | nM | 6.26 | In vitro inhibitory concentration against cell proliferation in human HeLa (cerv... | 15974571 |
| SK-OV-3 | IC50 | = | 730.0 | nM | 6.14 | In vitro inhibitory concentration against cell proliferation in human SK-OV-3 (o... | 15974571 |
| MDA-MB-231 | IC50 | = | 760.0 | nM | 6.12 | In vitro inhibitory concentration against cell proliferation in various human MD... | 15974571 |
| HCT-116 | IC50 | = | 1900.0 | nM | 5.72 | In vitro inhibitory concentration against cell proliferation in human HCT116 (co... | 15974571 |
| A-375 | IC50 | = | 2600.0 | nM | 5.58 | In vitro inhibitory concentration against cell proliferation in human A375 (mali... | 15974571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974571 | 10.1021/jm050267e | Cyclin-dependent kinase 1/cyclin B | 1 |
| 15974571 | 10.1021/jm050267e | HeLa | 1 |
| 15974571 | 10.1021/jm050267e | HCT-116 | 1 |
| 15974571 | 10.1021/jm050267e | A-375 | 1 |
| 15974571 | 10.1021/jm050267e | SK-OV-3 | 1 |
| 15974571 | 10.1021/jm050267e | MDA-MB-231 | 1 |
| 15974571 | 10.1021/jm050267e | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine