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Compound Detail

CHEMBL1097793

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CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(C1CCCCC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097793
Phase Preclinical
Structure Type MOL
InChI Key VKOSWMSSZOPXEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

485.7
MW (Da)
7.78
ALogP
4
HBA
1
HBD
83.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H47N3O3
MW 485.71
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.54 5.54 2920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 2 IC50 = 2920.0 nM 5.54 Inhibition of CDC25B 20363629

Literature References

PubMed DOI Target Context # Activities
20363629 10.1016/j.bmcl.2010.03.040 M-phase inducer phosphatase 2 1

Data from ChEMBL 36 via Core Engine