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Compound Detail

CHEMBL5085783

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Cc1ccc2nc(Nc3ccc4nc(C)sc4c3)nc(NCCCO)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085783
Phase Preclinical
Structure Type MOL
InChI Key IAOUEXVPARNRNE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.39
ALogP
7
HBA
3
HBD
83.0
PSA (Ų)
0.43
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 C20H21N5OS
MW 379.49
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 5.7
Kd 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.72 6.72 192.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 192.0 nM 6.72 Binding affinity to r(CCUG)12 (unknown origin) assessed as apparent dissociation... 34101465
Unchecked IC50 = 2000.0 nM 5.7 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 12
34101465 10.1021/acs.jmedchem.1c00414 Fibroblast 1

Data from ChEMBL 36 via Core Engine