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Compound Detail

CHEMBL3220211

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3220211
Phase Preclinical
Structure Type MOL
InChI Key DNVXATUJJDPFDM-QGZVFWFLSA-N
5
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
5.53
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN4O2S
MW 457.00
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

IC50 24 meas. best 7.54
Kd 3 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.54 6.7011 29.0 9
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.31 7.31 49.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.28 7.195 52.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.16 7.125 69.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.11 6.905 77.0 4
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.05 7.0 89.0 2
CREB-binding protein
CHEMBL5747
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 29.0 nM 7.54 Acetyl-Histone Binding Assay: Assays were performed as described previously with... -
Bromodomain-containing protein 4 IC50 = 29.0 nM 7.54 ATPLITE assay: Acetyl-Histone Binding Assay. Assays were performed as described ... -
Bromodomain-containing protein 4 IC50 = 33.0 nM 7.48 Inhibition of human His-tagged BRD4 bromodomain2 expressed in Escherichia coli B... 32870008
Bromodomain-containing protein 4 Kd = 49.0 nM 7.31 Inhibition of human BRD4 bromodomain1 expressed in BL21(DE3) cells by isothermal... 31188592
Bromodomain-containing protein 2 IC50 = 52.0 nM 7.28 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 62.0 nM 7.21 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 69.0 nM 7.16 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 77.0 nM 7.11 Inhibition of human His-tagged BRD4 bromodomain1 expressed in Escherichia coli B... 32870008
Bromodomain-containing protein 2 IC50 = 78.0 nM 7.11 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 77.0 nM 7.11 ATPLITE assay: Acetyl-Histone Binding Assay. Assays were performed as described ... -
Bromodomain testis-specific protein IC50 = 77.0 nM 7.11 Acetyl-Histone Binding Assay: Assays were performed as described previously with... -
Bromodomain-containing protein 3 IC50 = 81.0 nM 7.09 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 Kd = 89.0 nM 7.05 Isothermal Titration Calorimetry Analysis of Binding to Brd2-BD1 and Brd2-BD2: B... -
Bromodomain-containing protein 4 IC50 = 92.0 nM 7.04 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 Kd = 112.0 nM 6.95 Isothermal Titration Calorimetry Analysis of Binding to Brd2-BD1 and Brd2-BD2: B... -
Bromodomain testis-specific protein IC50 = 183.0 nM 6.74 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 217.0 nM 6.66 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 550.0 nM 6.26 Inhibitory Action on Binding of BRD4 Protein and Ligand Test Method 2: Table 4-2... -
Bromodomain-containing protein 4 IC50 = 7400.0 nM 5.13 Inhibitory Action on Binding of BRD4 Protein and Ligand Test Method 1: Table 4-1... -
CREB-binding protein IC50 = 9600.0 nM 5.02 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5058564 HEK-293T 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL5058564 Fibroblast 4
- 10.6019/CHEMBL5058564 U2OS 4
- 10.1039/C1MD00201E Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5446079 Bromodomain-containing protein 3 2
32870008 10.1021/acs.jmedchem.0c00960 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5446079 Bromodomain-containing protein 2 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine