Compound Detail
CHEMBL4873141
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CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)n([C@@H](C)c2cccc(Cl)c2)n1
Basic Information
| ChEMBL ID | CHEMBL4873141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBUUYZANEKZKPZ-FAMUUCDKSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.9
MW (Da)
2.00
ALogP
5
HBA
3
HBD
96.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 57.0 | % | Rattus norvegicus |
| F | 58.0 | % | Canis lupus familiaris |
| Fu | 0.2 | - | Homo sapiens |
| Fu | 0.26 | - | Rattus norvegicus |
| Fu | 0.19 | - | Canis lupus familiaris |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 19.95 | nM | 7.7 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... | 34255512 |
| Unchecked | IC50 | = | 25118.86 | nM | 4.6 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain Y97A mutant (un... | 34255512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34255512 | 10.1021/acs.jmedchem.1c00365 | ADMET | 15 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Unchecked | 2 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | No relevant target | 2 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine