Compound Detail
CHEMBL4448735
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CN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(Oc5c[nH][nH]c5=O)c4o3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4448735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLIMULGDRWHCBK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
2.43
ALogP
8
HBA
4
HBD
135.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 8100.0 | nM | 5.09 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31238183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31238183 | 10.1016/j.ejmech.2019.06.024 | CDK2/Cyclin A2 | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | CDK9/cyclin T1 | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine