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Compound Detail

CHEMBL5094434

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CC(=O)Nc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1

Basic Information

ChEMBL ID CHEMBL5094434
Phase Preclinical
Structure Type MOL
InChI Key DZKWWNBNCYSVCP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.92
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.60
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 C21H23N5O2
MW 377.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 90000.0 nM 4.05 Induction of disruption of r(CCUG)12-MBNL1 complex (unknown origin) incubated fo... 34101465

Literature References

PubMed DOI Target Context # Activities
34101465 10.1021/acs.jmedchem.1c00414 Unchecked 1

Data from ChEMBL 36 via Core Engine