Compound Detail
CHEMBL2431088
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2431088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCTBUBMRXYVEHX-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
174.2
MW (Da)
2.23
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.7
EC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | EC50 | 5.01 | 5.01 | 9700.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.7 | 4.48 | 20000.0 | 4 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | EC50 | = | 9700.0 | nM | 5.01 | Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of try... | 29795752 |
| Bromodomain-containing protein 4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of BRD4 bromodomain-1 (unknown origin) by TR-FRET assay | 30769242 |
| Bromodomain-containing protein 4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for ... | 26815195 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-try... | 29795752 |
| Bromodomain-containing protein 4 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H... | 24900758 |
| Bromodomain-containing protein 4 | IC50 | = | 91000.0 | nM | 4.04 | Inhibition of BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) usi... | 34898210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29795752 | 10.1021/acsmedchemlett.7b00427 | ADMET | 3 |
| 24900758 | 10.1021/ml4001485 | Bromodomain-containing protein 4 | 2 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Tryptophan 2,3-dioxygenase | 2 |
| 34898210 | 10.1021/acs.jmedchem.1c01108 | Bromodomain-containing protein 4 | 2 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | SW48 | 1 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | A 172 | 1 |
| 30769242 | 10.1016/j.ejmech.2019.01.084 | Bromodomain-containing protein 4 | 1 |
| 26815195 | 10.1021/acs.jmedchem.5b01882 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine