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Compound Detail

CHEMBL1095105

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CCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095105
Phase Preclinical
Structure Type MOL
InChI Key QXFJYDSDJCSXIL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
4.44
ALogP
6
HBA
1
HBD
126.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O5
MW 412.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.86 5.86 1390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 2 IC50 = 1390.0 nM 5.86 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