Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3770724

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
CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770724
Phase Preclinical
Structure Type MOL
InChI Key RYVLOOXFFIFQEN-UHFFFAOYSA-N
4
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
1.84
ALogP
3
HBA
2
HBD
63.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O2
MW 299.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.55

Activity Summary

Kd 21 meas. best 9.52
Ki 3 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 9.52 5.8092 0.3 12
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 5.48 5.1725 3300.0 4
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 5.48 5.4467 3300.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 4.76 4.76 17200.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 4.76 4.76 17200.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 4.76 4.76 17200.0 1
CREB-binding protein
CHEMBL5747
 Kd 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 0.3 nM 9.52 Binding affinity to human partial length BRD4 BD2 expressed in bacterial express... 34236185
Bromodomain-containing protein 4 Kd = 3300.0 nM 5.48 Inhibition of poly-His tagged BRD4 bromodomain 1 (unknown origin) expressed in E... 28195723
Bromodomain-containing protein 2 Kd = 3300.0 nM 5.48 Binding affinity to BRD2 BD1 (unknown origin) by isothermal titration calorimetr... 32787145
Bromodomain-containing protein 3 Kd = 3300.0 nM 5.48 Binding affinity to BRD3 BD1 (unknown origin) by isothermal titration calorimetr... 32787145
Bromodomain-containing protein 4 Kd = 3300.0 nM 5.48 Binding affinity to BRD4 BD1 (unknown origin) by isothermal titration calorimetr... 32787145
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to BRD4 BD1 (unknown origin) by ITC analysis 37967462
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to BRD4 BD1 (unknown origin) by ITC analysis 38175809
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant ... 38295759
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant ... 34547507
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to BRD4-BD1 (unknown origin) 35324195
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to BRD4 BD1 (unknown origin) by ITC analysis 31727451
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Inhibition of human 6x-His-tagged BRD4 bromodomain 1 expressed in Escherichia co... 30253095
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to BRD4 BD1 (unknown origin) by ITC method 29656650
Bromodomain-containing protein 4 Kd = 3400.0 nM 5.47 Binding affinity to recombinant poly-His-tagged BRD4 bromodomain 1 (unknown orig... 26367539
Bromodomain-containing protein 3 Kd = 3700.0 nM 5.43 Inhibition of poly-His tagged BRD3 bromodomain 1 (unknown origin) expressed in E... 28195723
Bromodomain-containing protein 3 Kd = 3700.0 nM 5.43 Inhibition of human 6x-His-tagged BRD3 bromodomain 1 expressed in Escherichia co... 30253095
Bromodomain-containing protein 2 Kd = 8600.0 nM 5.07 Binding affinity to recombinant poly-His-tagged BRD2 bromodomain 1 (unknown orig... 26367539
Bromodomain-containing protein 2 Kd = 8600.0 nM 5.07 Inhibition of poly-His tagged BRD2 bromodomain 1 (unknown origin) expressed in E... 28195723
Bromodomain-containing protein 2 Kd = 8600.0 nM 5.07 Inhibition of human 6x-His-tagged BRD2 bromodomain 1 expressed in Escherichia co... 30253095
Bromodomain-containing protein 2 Ki = 17200.0 nM 4.76 Binding affinity to BRD2 BD1 (unknown origin) by fluorescence anisotropy competi... 32787145

Literature References

PubMed DOI Target Context # Activities
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain-containing protein 4 3
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain-containing protein 3 3
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain-containing protein 2 3
26367539 10.1021/acs.jmedchem.5b01135 Bromodomain-containing protein 2 2
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain-containing protein 4 2
38295759 10.1021/acs.jmedchem.3c01837 Bromodomain-containing protein 4 2
34547507 10.1016/j.ejmech.2021.113853 Bromodomain-containing protein 4 2
34236185 10.1021/acs.jmedchem.1c00933 Bromodomain-containing protein 4 2
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 2 2
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 3 2
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 4 2
28195723 10.1021/acs.jmedchem.6b01761 Bromodomain-containing protein 2 2
28195723 10.1021/acs.jmedchem.6b01761 Bromodomain-containing protein 3 2
28195723 10.1021/acs.jmedchem.6b01761 Bromodomain-containing protein 4 2
26367539 10.1021/acs.jmedchem.5b01135 Bromodomain-containing protein 4 2
31727451 10.1016/j.bmc.2019.115157 Bromodomain-containing protein 4 1
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 4 1
35324195 10.1021/acs.jmedchem.1c01835 Bromodomain-containing protein 4 1
37967462 10.1021/acs.jmedchem.3c00906 Bromodomain-containing protein 4 1
37967462 10.1021/acs.jmedchem.3c00906 Unchecked 1

Data from ChEMBL 36 via Core Engine