Compound Detail
CHEMBL5179520
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COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(C)O)cc(-c4cnn(C5CC5)c4)c3F)c2c1
Basic Information
| ChEMBL ID | CHEMBL5179520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKCORLIQMAQULG-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
14
PK Parameters
18
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.79
ALogP
7
HBA
2
HBD
97.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Kd 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| CREB-binding protein CHEMBL5747 | Kd | 7.24 | 7.24 | 58.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Kd | 6.08 | 6.08 | 840.0 | 1 |
| Bromodomain-containing protein 3 CHEMBL1795186 | Kd | 5.82 | 5.82 | 1500.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| LNCaP C4-2B CHEMBL4296461 | IC50 | 5.19 | 5.19 | 6430.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4822.59 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3715.71 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 54.08 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 81.87 | mL.min-1.kg-1 | Homo sapiens |
| CL | 16.52 | mL.min-1.kg-1 | Homo sapiens |
| CL | 27.32 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3296.89 | nM | Rattus norvegicus |
| Cmax | 17021.68 | nM | Rattus norvegicus |
| F | 25.9 | % | Rattus norvegicus |
| T1/2 | 1.66 | hr | Rattus norvegicus |
| T1/2 | 0.61 | hr | Rattus norvegicus |
| T1/2 | 0.7653 | hr | Rattus norvegicus |
| T1/2 | 0.3555 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 4.21 | nM | 8.38 | Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expresse... | 34962793 |
| CREB-binding protein | Kd | = | 58.0 | nM | 7.24 | Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) ex... | 34962793 |
| LNCaP | IC50 | = | 590.0 | nM | 6.23 | Antiproliferative activity against human LNCaP cells assessed as cell growth inh... | 34962793 |
| Bromodomain-containing protein 2 | Kd | = | 840.0 | nM | 6.08 | Binding affinity to His6-tagged human BRD2 bromodomain-1 (77 to 194 residues) ex... | 34962793 |
| Bromodomain-containing protein 3 | Kd | = | 1500.0 | nM | 5.82 | Binding affinity to His6-tagged human BRD3 bromodomain-2 (306 to 416 residues) e... | 34962793 |
| CWR22R | IC50 | = | 2040.0 | nM | 5.69 | Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... | 34962793 |
| LNCaP C4-2B | IC50 | = | 6430.0 | nM | 5.19 | Antiproliferative activity against human LNCaP C4-2B cells assessed as inhibitio... | 34962793 |
Literature References
Data from ChEMBL 36 via Core Engine