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Compound Detail

CHEMBL5590578

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C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590578
Phase Preclinical
Structure Type MOL
InChI Key XQODQNSFZKRZIC-CYBMUJFWSA-N
5
Targets
12
Activities
2
Assay Types
15
PK Parameters
9
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
1.00
ALogP
8
HBA
0
HBD
93.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5O4S
MW 419.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.44

Activity Summary

Kd 7 meas. best 7.85
IC50 5 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.85 7.85 14.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.58 6.295 26.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.54 6.365 29.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 7.07 6.035 86.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.75 5.895 180.0 4
Unchecked
CHEMBL612545
 IC50 6.39 6.39 410.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 934.0 ng.hr.mL-1 Mus musculus
AUC 2690.0 ng.hr.mL-1 Mus musculus
AUC 18673.0 ng.hr.mL-1 Mus musculus
AUC 945.0 ng.hr.mL-1 Mus musculus
AUC 2754.0 ng.hr.mL-1 Mus musculus
AUC 19230.0 ng.hr.mL-1 Mus musculus
Cmax 0.383 ug.mL-1 Mus musculus
Cmax 1.398 ug.mL-1 Mus musculus
Cmax 10.99 ug.mL-1 Mus musculus
T1/2 1.05 hr Mus musculus
T1/2 1.27 hr Mus musculus
T1/2 1.98 hr Mus musculus
Tmax 1.33 hr Mus musculus
Tmax 0.83 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Kd = 14.0 nM 7.85 Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 3 Kd = 26.0 nM 7.58 Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 4 Kd = 29.0 nM 7.54 Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain testis-specific protein Kd = 86.0 nM 7.07 Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 4 IC50 = 180.0 nM 6.75 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 38876176
Bromodomain-containing protein 4 IC50 = 180.0 nM 6.75 Inhibition of BRD4 BD1 (unknown origin) 38876177
Unchecked IC50 = 410.0 nM 6.39 Inhibition of LPS induced IL-6 production in HMVEC cells 38876176
Bromodomain-containing protein 4 Kd = 6500.0 nM 5.19 Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain-containing protein 4 IC50 = 9200.0 nM 5.04 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 38876176
Bromodomain-containing protein 4 IC50 = 9200.0 nM 5.04 Inhibition of BRD4 BD2 (unknown origin) 38876177
Bromodomain-containing protein 3 Kd = 9800.0 nM 5.01 Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant ... 38876176
Bromodomain testis-specific protein Kd = 10000.0 nM 5.0 Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant ... 38876176

Literature References

PubMed DOI Target Context # Activities
38876176 10.1016/j.bmcl.2024.129848 ADMET 15
38876176 10.1016/j.bmcl.2024.129848 Bromodomain-containing protein 4 4
38876176 10.1016/j.bmcl.2024.129848 Unchecked 3
38876176 10.1016/j.bmcl.2024.129848 Bromodomain-containing protein 2 2
38876176 10.1016/j.bmcl.2024.129848 Bromodomain-containing protein 3 2
38876176 10.1016/j.bmcl.2024.129848 Bromodomain testis-specific protein 2
38876177 10.1016/j.bmcl.2024.129849 Bromodomain-containing protein 4 2
38876176 10.1016/j.bmcl.2024.129848 Mus musculus 1
38876177 10.1016/j.bmcl.2024.129849 Unchecked 1

Data from ChEMBL 36 via Core Engine