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Compound Detail

CHEMBL5092071

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Cc1ccc2nc(Nc3ccc4nc(NC5CCN(Cc6ccccc6)CC5)sc4c3)nc(NCCCO)c2c1

Basic Information

ChEMBL ID CHEMBL5092071
Phase Preclinical
Structure Type MOL
InChI Key JUVANFFYVRYUKW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

553.7
MW (Da)
6.16
ALogP
9
HBA
4
HBD
98.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N7OS
MW 553.74
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 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
34101465 10.1021/acs.jmedchem.1c00414 Fibroblast 1

Data from ChEMBL 36 via Core Engine