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

CHEMBL5406315

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[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406315
Phase Preclinical
Structure Type MOL
InChI Key AFMDWCUFHCSFCR-NSHDSACASA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.81
ALogP
5
HBA
2
HBD
75.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N4O
MW 284.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.42

Activity Summary

Kd 4 meas. best 8.05
EC50 3 meas. best 6.7
IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
 Kd 8.05 7.835 9.0 2
Transcription activator BRG1
CHEMBL3085620
 Kd 7.68 7.68 21.0 1
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 7.52 7.52 30.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.7 6.7 200.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 6.7 6.7 200.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.38 5.38 4200.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 9.0 nM 8.05 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400
Transcription activator BRG1 Kd = 21.0 nM 7.68 Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b... 37702400
Protein polybromo-1 Kd = 24.0 nM 7.62 Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio... 37702400
Probable global transcription activator SNF2L2 Kd = 30.0 nM 7.52 Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b... 37702400
Nuclear receptor subfamily 1 group I member 2 EC50 = 200.0 nM 6.7 Agonist activity at PXR (unknown origin) by cellular reporter assay 37702400
Nuclear receptor subfamily 1 group I member 2 IC50 = 200.0 nM 6.7 Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay 37702400
Oxysterols receptor LXR-beta EC50 = 4200.0 nM 5.38 Binding affinity to LXRbeta (unknown origin) by Lanthascreen TR-FRET assay 37702400
Oxysterols receptor LXR-alpha EC50 = 6700.0 nM 5.17 Binding affinity to LXR alpha (unknown origin) by Lanthascreen TR-FRET assay 37702400

Literature References

PubMed DOI Target Context # Activities
37702400 10.1021/acs.jmedchem.3c01149 Protein polybromo-1 2
37702400 10.1021/acs.jmedchem.3c01149 Nuclear receptor subfamily 1 group I member 2 2
37702400 10.1021/acs.jmedchem.3c01149 Oxysterols receptor LXR-alpha 2
37702400 10.1021/acs.jmedchem.3c01149 Oxysterols receptor LXR-beta 2
37702400 10.1021/acs.jmedchem.3c01149 Probable global transcription activator SNF2L2 1
37702400 10.1021/acs.jmedchem.3c01149 Transcription activator BRG1 1
37702400 10.1021/acs.jmedchem.3c01149 Retinoic acid receptor RXR-alpha 1
37702400 10.1021/acs.jmedchem.3c01149 Retinoic acid receptor alpha 1

Data from ChEMBL 36 via Core Engine