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Compound Detail

CHEMBL3809158

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CC(=O)n1cc(-c2c(C)n(S(C)(=O)=O)n(S(C)(=O)=O)c2=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809158
Phase Preclinical
Structure Type MOL
InChI Key JAYFVDUPLKVZDT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
0.86
ALogP
9
HBA
0
HBD
117.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O6S2
MW 411.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.51

Activity Summary

Kd 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 Kd 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein Kd = 6600.0 nM 5.18 Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROM... 26982797

Literature References

PubMed DOI Target Context # Activities
26982797 10.1021/acs.jmedchem.5b01757 CREB-binding protein 2
26982797 10.1021/acs.jmedchem.5b01757 Bromodomain-containing protein 9 2
26982797 10.1021/acs.jmedchem.5b01757 Histone acetyltransferase p300 1
26982797 10.1021/acs.jmedchem.5b01757 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine