Compound Detail
CHEMBL5205974
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
COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(=O)O)cc(-c4cnn(C)c4)c3F)c2c1
Basic Information
| ChEMBL ID | CHEMBL5205974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQCYEERDINJMKD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
3.64
ALogP
7
HBA
2
HBD
114.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.01
Kd 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| CREB-binding protein CHEMBL5747 | Kd | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 9.8 | nM | 8.01 | Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expresse... | 34962793 |
| CREB-binding protein | Kd | = | 30.0 | nM | 7.52 | Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) ex... | 34962793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34962793 | 10.1021/acs.jmedchem.1c01864 | CREB-binding protein | 3 |
| 34962793 | 10.1021/acs.jmedchem.1c01864 | ADMET | 3 |
| 34962793 | 10.1021/acs.jmedchem.1c01864 | LNCaP C4-2B | 1 |
Data from ChEMBL 36 via Core Engine