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Compound Detail

CHEMBL5613264

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C=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)nc(COC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613264
Phase Preclinical
Structure Type MOL
InChI Key DKNMNBDBXUQROL-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.24
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O2S
MW 431.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-activated protein kinase 2 IC50 = 1.0 nM 9.0 Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured f... 39291023

Literature References

PubMed DOI Target Context # Activities
39291023 10.1021/acsmedchemlett.4c00393 MAP kinase-activated protein kinase 2 1

Data from ChEMBL 36 via Core Engine