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Compound Detail

CHEMBL5093080

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Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(CO)cc(CO)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093080
Phase Preclinical
Structure Type MOL
InChI Key CGXBJJMZGIPHJS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.35
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O3
MW 395.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.39 4.39 40900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 40900.0 nM 4.39 Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method 34236185

Literature References

PubMed DOI Target Context # Activities
34236185 10.1021/acs.jmedchem.1c00933 Bromodomain-containing protein 4 2

Data from ChEMBL 36 via Core Engine