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Compound Detail

CHEMBL5426305

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C[C@H]1CCCCN1c1cc(-c2ccco2)nnc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426305
Phase Preclinical
Structure Type MOL
InChI Key MUWVADGBLNVINA-JTQLQIEISA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.70
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4O
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.17

Activity Summary

Kd 6 meas. best 6.85
EC50 1 meas. best 4.66
IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
 Kd 6.85 5.9867 140.0 3
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 5.7 5.7 2000.0 1
Transcription activator BRG1
CHEMBL3085620
 Kd 5.4 5.4 4000.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 5.22 5.22 6000.0 1
Unchecked
CHEMBL612545
 Kd 4.7 4.7 20000.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 140.0 nM 6.85 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400
Protein polybromo-1 Kd = 600.0 nM 6.22 Binding affinity to wild type PBRM1 bromodomain 2 (unknown origin) assessed as d... 37702400
Probable global transcription activator SNF2L2 Kd = 2000.0 nM 5.7 Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b... 37702400
Transcription activator BRG1 Kd = 4000.0 nM 5.4 Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b... 37702400
Nuclear receptor subfamily 1 group I member 2 IC50 = 6000.0 nM 5.22 Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay 37702400
Protein polybromo-1 Kd = 13000.0 nM 4.89 Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio... 37702400
Unchecked Kd = 20000.0 nM 4.7 Binding affinity to PBRM1 bromodomain 2 Y217L mutant (unknown origin) assessed a... 37702400
Nuclear receptor subfamily 1 group I member 2 EC50 = 22000.0 nM 4.66 Agonist activity at PXR (unknown origin) by cellular reporter assay 37702400

Literature References

PubMed DOI Target Context # Activities
37702400 10.1021/acs.jmedchem.3c01149 Protein polybromo-1 3
37702400 10.1021/acs.jmedchem.3c01149 Unchecked 3
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 Transcription initiation factor TFIID subunit 1 1
37702400 10.1021/acs.jmedchem.3c01149 Transcription initiation factor TFIID subunit 1-like 1

Data from ChEMBL 36 via Core Engine