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Compound Detail

CHEMBL4161767

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Cc1nnn2c1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161767
Phase Preclinical
Structure Type MOL
InChI Key VQOLNDHLOBZXNA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.8
MW (Da)
3.16
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN5O
MW 353.81
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.50

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.7 8.46 2.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.77 7.62 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 2.0 nM 8.7 Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 4 IC50 = 6.0 nM 8.22 Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 17.0 nM 7.77 Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 34.0 nM 7.47 Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli ... 29259751

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

Data from ChEMBL 36 via Core Engine