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Compound Detail

CHEMBL4161952

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Cc1nnn2c1-c1ccc(Cn3cccn3)cc1N(c1ccc(Cl)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161952
Phase Preclinical
Structure Type MOL
InChI Key BALJMSOPRQWRAP-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.9
MW (Da)
4.30
ALogP
6
HBA
0
HBD
51.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN6
MW 390.88
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.11

Activity Summary

IC50 7 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.42 7.385 38.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.28 7.28 52.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.83 6.4775 147.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 38.0 nM 7.42 Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 4 IC50 = 45.0 nM 7.35 Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 3 IC50 = 52.0 nM 7.28 Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 147.0 nM 6.83 Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 273.0 nM 6.56 Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 550.0 nM 6.26 Binding Assay: BRD binding and inhibition was assessed by measuring the interact... -
Bromodomain-containing protein 2 IC50 = 550.0 nM 6.26 Binding Assay: BRD binding and inhibition was assessed by measuring the interact... -

Literature References

PubMed DOI Target Context # Activities
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 2 2
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 4 2
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 3 1

Data from ChEMBL 36 via Core Engine