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Compound Detail

CHEMBL5078834

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Cc1ccc2nc(Nc3ccc4nc(NCCN5CCOCC5)sc4c3)nc(NCCCO)c2c1

Basic Information

ChEMBL ID CHEMBL5078834
Phase Preclinical
Structure Type MOL
InChI Key QGTKGNHMPADEDJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
3.83
ALogP
10
HBA
4
HBD
107.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N7O2S
MW 493.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.99

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 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