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Compound Detail

CHEMBL5567478

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Cc1ccccc1NC(=O)CSc1nnc(C2CCN(C(=O)Nc3ccccc3)CC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567478
Phase Preclinical
Structure Type MOL
InChI Key KMPMXQWYTITLES-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.52
ALogP
6
HBA
2
HBD
100.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O3S
MW 451.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.34

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mononuclear cell line
CHEMBL614723
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mononuclear cell line IC50 = 250.0 nM 6.6 Cytotoxicity against human Mononuclear cell line assessed as reduction in cell v... 37862815

Literature References

PubMed DOI Target Context # Activities
37862815 10.1016/j.ejmech.2023.115866 Mononuclear cell line 1

Data from ChEMBL 36 via Core Engine