Compound Detail
CHEMBL4171749
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COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
Basic Information
| ChEMBL ID | CHEMBL4171749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCPJEOKKJODBRQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
3.80
ALogP
7
HBA
2
HBD
115.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Kd 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 7.43 | 7.09 | 37.0 | 2 |
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| CREB-binding protein CHEMBL5747 | Kd | 6.78 | 6.78 | 165.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 189.16 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.73 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.2188 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 37.0 | nM | 7.43 | Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G11... | 29448139 |
| Histone acetyltransferase p300 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G... | 29448139 |
| CREB-binding protein | Kd | = | 165.0 | nM | 6.78 | Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) ex... | 34962793 |
| CREB-binding protein | IC50 | = | 178.15 | nM | 6.75 | Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expresse... | 34962793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34962793 | 10.1021/acs.jmedchem.1c01864 | ADMET | 5 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | CREB-binding protein | 3 |
| 34962793 | 10.1021/acs.jmedchem.1c01864 | CREB-binding protein | 3 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | Histone acetyltransferase p300 | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | Bromodomain-containing protein 4 | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | Transcription initiation factor TFIID subunit 1 | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | Bromodomain adjacent to zinc finger domain protein 2B | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | Bromodomain-containing protein 9 | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | Transcription intermediary factor 1-alpha | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | Histone acetyltransferase KAT2B | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | CWR22R | 2 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | LNCaP | 1 |
| 29448139 | 10.1016/j.ejmech.2018.01.087 | LNCaP C4-2B | 1 |
| 34962793 | 10.1021/acs.jmedchem.1c01864 | LNCaP C4-2B | 1 |
Data from ChEMBL 36 via Core Engine