Compound Detail
CHEMBL4087077
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c5ccccc5cc5ccccc45)oc23)[C@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL4087077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYEGPOQQLDRKLM-CBANFVEMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.46
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as s... | 29370702 |
| CDK2/Cyclin A2 | IC50 | = | 1800.0 | nM | 5.75 | 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 |
Data from ChEMBL 36 via Core Engine