Compound Detail
CHEMBL4100748
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Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4100748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDYOZBDORGQQDV-XKKHQZTASA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
0.32
ALogP
10
HBA
6
HBD
162.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 290.0 | nM | 6.54 | Inhibition of recombinant GSK3beta (unknown origin) after 10 mins in presence of... | 28557430 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 920.0 | nM | 6.04 | Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagge... | 28557430 |
| MCF7 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human MCF7 cells after 3 days by SRB assay | 28557430 |
| CDK6/cyclin D3 | IC50 | = | 1650.0 | nM | 5.78 | Inhibition of full length human N-terminal His6-tagged CDK6/N-terminal GST-tagge... | 28557430 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human LXFL 529L cells after 3 days by SRB ass... | 28557430 |
| CDK2/Cyclin A2 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagge... | 28557430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28557430 | 10.1021/acs.jmedchem.7b00324 | No relevant target | 1 |
| 28557430 | 10.1021/acs.jmedchem.7b00324 | Unchecked | 1 |
| 28557430 | 10.1021/acs.jmedchem.7b00324 | MCF7 | 1 |
| 28557430 | 10.1021/acs.jmedchem.7b00324 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 28557430 | 10.1021/acs.jmedchem.7b00324 | CDK2/Cyclin A2 | 1 |
| 28557430 | 10.1021/acs.jmedchem.7b00324 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 28557430 | 10.1021/acs.jmedchem.7b00324 | CDK6/cyclin D3 | 1 |
| 28557430 | 10.1021/acs.jmedchem.7b00324 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine