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Compound Detail

CHEMBL5083599

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Cc1ccc2nc(Nc3ccc4nc(NCCOCc5ccccc5)sc4c3)nc(NCCCO)c2c1

Basic Information

ChEMBL ID CHEMBL5083599
Phase Preclinical
Structure Type MOL
InChI Key CPMMPOYXZIPXDV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
5.71
ALogP
9
HBA
4
HBD
104.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N6O2S
MW 514.66
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20000.0 nM 4.7 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