Compound Detail
CHEMBL3234253
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Basic Information
| ChEMBL ID | CHEMBL3234253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRBVUHJDRZINML-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
2.36
ALogP
4
HBA
1
HBD
86.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.23
Kd 1 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.23 | 5.725 | 590.0 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 5.63 | 5.63 | 2340.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.5 | 5.5 | 3180.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.06 | 5.06 | 8750.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.33 | 4.33 | 46800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 590.0 | nM | 6.23 | Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T c... | 24704616 |
| Bromodomain-containing protein 4 | Kd | = | 2340.0 | nM | 5.63 | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) ... | 26731490 |
| Bromodomain-containing protein 4 | IC50 | = | 3180.0 | nM | 5.5 | Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expres... | 26731490 |
| Nuclear receptor ROR-gamma | IC50 | = | 6030.0 | nM | 5.22 | Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T ce... | 24704616 |
| MV4-11 | IC50 | = | 8750.0 | nM | 5.06 | Antiproliferative activity against human MV4-11 cells after 72 hrs by CCK8 assay | 26731490 |
| NON-PROTEIN TARGET | IC50 | = | 17900.0 | nM | 4.75 | Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay | 26731490 |
| HT-29 | IC50 | = | 46800.0 | nM | 4.33 | Antiproliferative activity against human HT-29 cells after 72 hrs by CCK8 assay | 26731490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24704616 | 10.1016/j.ejmech.2014.03.065 | Nuclear receptor ROR-gamma | 4 |
| 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