Compound Detail
CHEMBL1086700
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Basic Information
| ChEMBL ID | CHEMBL1086700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTMUHPTULJNHSI-UDKSZPIESA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
379.3
MW (Da)
3.69
ALogP
5
HBA
3
HBD
83.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.22 | 7.22 | 60.3 | 1 |
| K562 CHEMBL385 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.82 | 5.82 | 1510.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| KB CHEMBL398 | IC50 | 5.42 | 5.42 | 3810.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.38 | 5.38 | 4120.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 60.3 | nM | 7.22 | Inhibition of CDK2/cyclin E | 20361800 |
| NON-PROTEIN TARGET | IC50 | = | 1510.0 | nM | 5.82 | Antiproliferative activity against human HT116 cells after 3 days by SRB assay | 20361800 |
| K562 | IC50 | = | 1530.0 | nM | 5.82 | Antiproliferative activity against human K562 cells after 3 days by SRB assay | 20361800 |
| SNU-638 | IC50 | = | 1890.0 | nM | 5.72 | Antiproliferative activity against human SNU638 cells after 3 days by SRB assay | 20361800 |
| KB | IC50 | = | 3810.0 | nM | 5.42 | Antiproliferative activity against human KB cells after 3 days by SRB assay | 20361800 |
| HT-1080 | IC50 | = | 3950.0 | nM | 5.4 | Antiproliferative activity against human HT1080 cells after 3 days by SRB assay | 20361800 |
| MCF7 | IC50 | = | 4120.0 | nM | 5.38 | Antiproliferative activity against human MCF7 cells after 3 days by SRB assay | 20361800 |
| A549 | IC50 | = | 19900.0 | nM | 4.7 | Antiproliferative activity against human A549 cells after 3 days by SRB assay | 20361800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20361800 | 10.1021/jm100080z | Cyclin-dependent kinase 2/cyclin E1 | 2 |
| 20361800 | 10.1021/jm100080z | Unchecked | 1 |
| 20361800 | 10.1021/jm100080z | A549 | 1 |
| 20361800 | 10.1021/jm100080z | HT-1080 | 1 |
| 20361800 | 10.1021/jm100080z | NON-PROTEIN TARGET | 1 |
| 20361800 | 10.1021/jm100080z | K562 | 1 |
| 20361800 | 10.1021/jm100080z | SNU-638 | 1 |
| 20361800 | 10.1021/jm100080z | KB | 1 |
| 20361800 | 10.1021/jm100080z | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine