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Compound Detail

CHEMBL526452

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Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526452
Phase Preclinical
Structure Type MOL
InChI Key IYHRWNVGGMWOQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
5.62
ALogP
6
HBA
2
HBD
84.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N5OS
MW 455.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.82

Activity Summary

Ki 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 8.17 8.17 6.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Ki = 6.7 nM 8.17 Displacement of fluorescent ATP competitive ligand from p38alpha 18789685

Literature References

PubMed DOI Target Context # Activities
18789685 10.1016/j.bmcl.2008.08.051 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine