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Compound Detail

CHEMBL5401472

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

Basic Information

ChEMBL ID CHEMBL5401472
Phase Preclinical
Structure Type MOL
InChI Key CMJYPZQQLQOFCI-JTQLQIEISA-N
5
Targets
12
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
2.42
ALogP
5
HBA
2
HBD
75.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4O
MW 270.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.42

Activity Summary

Kd 9 meas. best 7.82
EC50 2 meas. best 6.07
IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
 Kd 7.82 7.3517 15.0 6
Transcription activator BRG1
CHEMBL3085620
 Kd 7.8 7.8 16.0 1
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 7.7 7.54 20.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 6.22 6.22 600.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.07 6.07 850.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 15.0 nM 7.82 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400
Transcription activator BRG1 Kd = 16.0 nM 7.8 Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b... 37702400
Probable global transcription activator SNF2L2 Kd = 20.0 nM 7.7 Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b... 37702400
Protein polybromo-1 Kd = 22.0 nM 7.66 Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio... 37702400
Protein polybromo-1 Kd = 30.0 nM 7.52 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400
Probable global transcription activator SNF2L2 Kd = 42.0 nM 7.38 Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b... 37702400
Protein polybromo-1 Kd = 50.0 nM 7.3 Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio... 37702400
Protein polybromo-1 Kd = 62.0 nM 7.21 Binding affinity to PBRM1 bromodomain 3 (unknown origin) assessed as dissociatio... 37702400
Protein polybromo-1 Kd = 250.0 nM 6.6 Binding affinity to PBRM1 bromodomain 4 (unknown origin) assessed as dissociatio... 37702400
Nuclear receptor subfamily 1 group I member 2 IC50 = 600.0 nM 6.22 Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay 37702400
Nuclear receptor subfamily 1 group I member 2 EC50 = 850.0 nM 6.07 Agonist activity at PXR (unknown origin) by cellular reporter assay 37702400
Oxysterols receptor LXR-beta EC50 = 6000.0 nM 5.22 Binding affinity to LXRbeta (unknown origin) by Lanthascreen TR-FRET assay 37702400

Literature References

PubMed DOI Target Context # Activities
37702400 10.1021/acs.jmedchem.3c01149 Protein polybromo-1 6
37702400 10.1021/acs.jmedchem.3c01149 Probable global transcription activator SNF2L2 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 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