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Compound Detail

CHEMBL1795688

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Cc1ccc(C(=O)NCCO)cc1-n1cnc(SCc2ccc(F)cc2F)c(Cl)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795688
Phase Preclinical
Structure Type MOL
InChI Key OWSWZPOLVHCEMK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.9
MW (Da)
3.49
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.41
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 C21H18ClF2N3O3S
MW 465.91
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.71 6.71 193.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 193.0 nM 6.71 Inhibition of p38alpha kinase 21620699

Literature References

PubMed DOI Target Context # Activities
21620699 10.1016/j.bmcl.2011.05.006 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine