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Compound Detail

CHEMBL269821

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CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269821
Phase Preclinical
Structure Type MOL
InChI Key UOUVLKPLCQPNES-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
0.67
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N3O2S
MW 275.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.14 5.14 7200.0 1
Unchecked
CHEMBL612545
 IC50 4.23 4.23 58500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 7200.0 nM 5.14 Inhibition of MCP1-induced chemotaxis in mouse RAW264.7 cells 19904929
Unchecked IC50 = 58500.0 nM 4.23 Inhibition of Bacillus pasteurii urease using urea substrate assessed as reducti... 24986232

Literature References

PubMed DOI Target Context # Activities
19904929 10.1021/jm901183d Mus musculus 3
19904929 10.1021/jm901183d RAW264.7 2
18343108 10.1016/j.bmcl.2008.02.066 Methionine aminopeptidase 1 1
18343108 10.1016/j.bmcl.2008.02.066 Unchecked 1
24986232 10.1016/j.bmc.2014.05.057 Unchecked 1

Data from ChEMBL 36 via Core Engine