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Compound Detail

CHEMBL3781068

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O=C(Nc1ccc2c(c1)C(=O)N(CNc1ccc(N3CCOCC3)cc1)C2=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781068
Phase Preclinical
Structure Type MOL
InChI Key HVKWKLMYGNUYBH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.44
ALogP
6
HBA
2
HBD
91.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N4O4
MW 456.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 6.0 6.0 1010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-2 IC50 = 1010.0 nM 6.0 Inhibition of N-terminal His6 tagged full-length human recombinant active RSK2 u... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00469A Ribosomal protein S6 kinase alpha-2 2

Data from ChEMBL 36 via Core Engine