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Compound Detail

CHEMBL418668

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CN(C)CCNC(=O)c1cccc2cc3c(nc12)-c1ccccc1S3(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418668
Phase Preclinical
Structure Type MOL
InChI Key FICWOBCRSWQRKJ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
2.34
ALogP
5
HBA
1
HBD
79.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3S
MW 381.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.35

Activity Summary

IC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.37 6.0633 430.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 430.0 nM 6.37 Inhibitory concentration against Murine Lewis lung carcinoma (LLC) cell prolifer... 9207945
NON-PROTEIN TARGET IC50 = 860.0 nM 6.07 Inhibitory concentration against Human Jurkat leukemia (JLC) cell proliferation 9207945
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Inhibitory concentration to reduce cell number to 50% of Murine P388 leukemia ce... 9207945

Literature References

PubMed DOI Target Context # Activities
9207945 10.1021/jm970044r NON-PROTEIN TARGET 3
9207945 10.1021/jm970044r Unchecked 2

Data from ChEMBL 36 via Core Engine