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Compound Detail

CHEMBL5179157

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COCC(=O)N1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179157
Phase Preclinical
Structure Type MOL
InChI Key RUGJFKCIVDWFIA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
1.14
ALogP
7
HBA
1
HBD
100.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5O3S
MW 359.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.95

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 2600.0 nM 5.58 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 35476936

Literature References

PubMed DOI Target Context # Activities
35476936 10.1021/acs.jmedchem.2c00004 143B 1

Data from ChEMBL 36 via Core Engine