Compound Detail
CHEMBL5715923
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CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5715923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAOCLDPTFLDJIP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3774575 |
| Active Moiety | CHEMBL3774575 |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
642.8
MW (Da)
5.00
ALogP
11
HBA
1
HBD
122.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 7.92
IC50 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription intermediary factor 1-alpha CHEMBL3108638 | IC50 | 8.12 | 7.71 | 7.6 | 2 |
| Bromodomain-containing protein 1 CHEMBL2176774 | Kd | 7.92 | 7.92 | 12.0 | 1 |
| Peregrin CHEMBL3132741 | Kd | 7.85 | 7.85 | 14.0 | 1 |
| Bromodomain and PHD finger-containing protein 3 CHEMBL3108644 | Kd | 7.57 | 7.57 | 27.0 | 1 |
| Transcription intermediary factor 1-alpha CHEMBL3108638 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| Bromodomain adjacent to zinc finger domain protein 2B CHEMBL1741220 | Kd | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription intermediary factor 1-alpha | IC50 | = | 7.6 | nM | 8.12 | Affinity Biochemical interaction: (AlphaScreen) EUB0002253aAD TRIM24 | - |
| Bromodomain-containing protein 1 | Kd | = | 12.0 | nM | 7.92 | Selectivity interaction (BromoELECT recombinant protein binding assay (DiscoverX... | - |
| Peregrin | Kd | = | 14.0 | nM | 7.85 | Affinity Biochemical interaction: (ITC) EUB0002253aAD BRPF1 | - |
| Bromodomain and PHD finger-containing protein 3 | Kd | = | 27.0 | nM | 7.57 | Selectivity interaction (BromoELECT recombinant protein binding assay (DiscoverX... | - |
| Transcription intermediary factor 1-alpha | Kd | = | 31.0 | nM | 7.51 | Affinity Biochemical interaction: (ITC) EUB0002253aAD TRIM24 | - |
| Transcription intermediary factor 1-alpha | IC50 | = | 50.0 | nM | 7.3 | Affinity On-target Cellular interaction: (AlphLISA assay in HeLa cells) EUB00022... | - |
| Bromodomain adjacent to zinc finger domain protein 2B | Kd | = | 400.0 | nM | 6.4 | Selectivity interaction (BromoELECT recombinant protein binding assay (DiscoverX... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5715260 | Bromodomain-containing protein 1 | 2 |
| - | 10.6019/CHEMBL5715260 | Bromodomain and PHD finger-containing protein 3 | 2 |
| - | 10.6019/CHEMBL5723035 | Transcription intermediary factor 1-alpha | 2 |
| - | 10.6019/CHEMBL5715260 | Bromodomain adjacent to zinc finger domain protein 2B | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5723379 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5723035 | Peregrin | 1 |
Data from ChEMBL 36 via Core Engine