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Compound Detail

CHEMBL527587

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Cc1ccccc1Nc1nc(NCCCO)c2ccccc2n1

Basic Information

ChEMBL ID CHEMBL527587
Phase Preclinical
Structure Type MOL
InChI Key OOXZFNGPOPZFKM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.48
ALogP
5
HBA
3
HBD
70.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O
MW 308.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 80000.0 nM 4.1 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