Compound Detail
CHEMBL4074270
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CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL4074270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBRGVCGOKJCFLO-WZHKBMRHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
427.9
MW (Da)
3.81
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as s... | 29370702 |
| CDK2/Cyclin A2 | IC50 | = | 1410.0 | nM | 5.85 | Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after... | 29370702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29370702 | 10.1021/acs.jmedchem.7b01765 | MIA PaCa-2 | 2 |
| 29370702 | 10.1021/acs.jmedchem.7b01765 | PC-3 | 2 |
| 29370702 | 10.1021/acs.jmedchem.7b01765 | HL-60 | 2 |
| 29370702 | 10.1021/acs.jmedchem.7b01765 | CDK9/cyclin T1 | 2 |
| 29370702 | 10.1021/acs.jmedchem.7b01765 | CDK2/Cyclin A2 | 2 |
| 29370702 | 10.1021/acs.jmedchem.7b01765 | MCF7 | 2 |
| 29370702 | 10.1021/acs.jmedchem.7b01765 | Caco-2 | 2 |
| 29370702 | 10.1021/acs.jmedchem.7b01765 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine