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Compound Detail

CHEMBL5421138

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C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421138
Phase Preclinical
Structure Type MOL
InChI Key HDGYSKKTWNREMX-VIFPVBQESA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.31
ALogP
5
HBA
1
HBD
68.2
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 C13H16N4O
MW 244.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.21

Activity Summary

Kd 7 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
 Kd 6.55 5.42 280.0 4
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 5.22 4.725 6000.0 2
Transcription activator BRG1
CHEMBL3085620
 Kd 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 280.0 nM 6.55 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400
Protein polybromo-1 Kd = 1100.0 nM 5.96 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400
Probable global transcription activator SNF2L2 Kd = 6000.0 nM 5.22 Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b... 37702400
Transcription activator BRG1 Kd = 10000.0 nM 5.0 Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b... 37702400
Protein polybromo-1 Kd = 15000.0 nM 4.82 Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio... 37702400
Protein polybromo-1 Kd = 45000.0 nM 4.35 Binding affinity to PBRM1 bromodomain 4 (unknown origin) assessed as dissociatio... 37702400
Probable global transcription activator SNF2L2 Kd = 59000.0 nM 4.23 Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b... 37702400

Literature References

PubMed DOI Target Context # Activities
37702400 10.1021/acs.jmedchem.3c01149 Unchecked 8
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 Transcription activator BRG1 1
37702400 10.1021/acs.jmedchem.3c01149 Nuclear receptor subfamily 1 group I member 2 1
37702400 10.1021/acs.jmedchem.3c01149 Oxysterols receptor LXR-alpha 1
37702400 10.1021/acs.jmedchem.3c01149 Oxysterols receptor LXR-beta 1

Data from ChEMBL 36 via Core Engine