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Compound Detail

CHEMBL5424811

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Nc1nnc(-c2ccccc2O)cc1N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424811
Phase Preclinical
Structure Type MOL
InChI Key RJVQZTLPHCJXNB-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
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 -0.62

Activity Summary

Kd 6 meas. best 8.0
IC50 4 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
 Kd 8.0 7.4667 10.0 3
Transcription activator BRG1
CHEMBL3085620
 Kd 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.86 7.5567 13.9 3
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 7.05 7.05 90.0 1
Unchecked
CHEMBL612545
 Kd 6.92 6.92 120.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 10.0 nM 8.0 Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociatio... 37702400
Transcription activator BRG1 Kd = 11.0 nM 7.96 Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant b... 37702400
Unchecked IC50 = 13.9 nM 7.86 Polybromodomain-1 BromoDomain-5 (PB1-BD5) SM TR-FRET Binding Assay: Histidine-Fl... -
Unchecked IC50 = 34.0 nM 7.47 BRG1 TR-FRET Binding Assay: His-BRG1 (A1448-S1575; Swiss Prot P51532; mhhhhhhgsl... -
Protein polybromo-1 Kd = 40.0 nM 7.4 Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociatio... 37702400
Unchecked IC50 = 45.9 nM 7.34 BRM SM TR-FRET Binding Assay: Histidine epitope tagged BRM (Isoform 2) Bromodoma... -
Probable global transcription activator SNF2L2 Kd = 90.0 nM 7.05 Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant b... 37702400
Protein polybromo-1 Kd = 100.0 nM 7.0 Binding affinity to wild type PBRM1 bromodomain 2 (unknown origin) assessed as d... 37702400
Unchecked Kd = 120.0 nM 6.92 Binding affinity to PBRM1 bromodomain 2 Y217L mutant (unknown origin) assessed a... 37702400
Nuclear receptor subfamily 1 group I member 2 IC50 = 3100.0 nM 5.51 Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET 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 Probable global transcription activator SNF2L2 1
37702400 10.1021/acs.jmedchem.3c01149 Transcription activator BRG1 1
37702400 10.1021/acs.jmedchem.3c01149 Unchecked 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