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Compound Detail

CHEMBL404446

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CCCNc1nc(C)c(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404446
Phase Preclinical
Structure Type MOL
InChI Key LOAVGPVCMJLVCB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.58
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O2S
MW 360.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.39

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 130.0 nM 6.89 Inhibition of human p38alpha 18313298

Literature References

PubMed DOI Target Context # Activities
18313298 10.1016/j.bmcl.2008.02.031 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine