Compound Detail
CHEMBL3780381
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Basic Information
| ChEMBL ID | CHEMBL3780381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUJORBLKCGZUQL-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
1.74
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.38
Kd 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 5.43 | 5.43 | 3751.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.38 | 5.38 | 4170.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.02 | 5.02 | 9540.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.55 | 4.55 | 28300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Kd | = | 3751.0 | nM | 5.43 | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) ... | 26731490 |
| Bromodomain-containing protein 4 | IC50 | = | 4170.0 | nM | 5.38 | Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expres... | 26731490 |
| MV4-11 | IC50 | = | 9540.0 | nM | 5.02 | Antiproliferative activity against human MV4-11 cells after 72 hrs by CCK8 assay | 26731490 |
| NON-PROTEIN TARGET | IC50 | = | 28300.0 | nM | 4.55 | Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay | 26731490 |
| HT-29 | IC50 | = | 49000.0 | nM | 4.31 | Antiproliferative activity against human HT-29 cells after 72 hrs by CCK8 assay | 26731490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Bromodomain-containing protein 4 | 3 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | MV4-11 | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | NON-PROTEIN TARGET | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | HT-29 | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Bromodomain-containing protein 2 | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Bromodomain-containing protein 3 | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Bromodomain testis-specific protein | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Histone acetyltransferase p300 | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | CREB-binding protein | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Bromodomain-containing protein 1 | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Bromodomain-containing protein 9 | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Histone acetyltransferase KAT2B | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Histone-lysine N-methyltransferase ASH1L | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Bromodomain adjacent to zinc finger domain protein 2B | 1 |
| 26731490 | 10.1021/acs.jmedchem.5b01511 | Transcription initiation factor TFIID subunit 1 | 1 |
Data from ChEMBL 36 via Core Engine