Compound Detail
CHEMBL2392553
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COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL2392553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJNZZLZKAXGMMC-UHFFFAOYSA-N |
6
Targets
10
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
3.41
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 6.92
IC50 3 meas. best 8.59
EC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK-293T CHEMBL3706568 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 6.92 | 6.69 | 120.0 | 3 |
| Bromodomain testis-specific protein CHEMBL1795185 | Kd | 6.41 | 5.96 | 390.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 2.833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine