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Compound Detail

CHEMBL496824

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CCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCCN(C)C)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496824
Phase Preclinical
Structure Type MOL
InChI Key LVNGHMYJLPCBDR-LVZFUZTISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
4.50
ALogP
4
HBA
1
HBD
61.1
PSA (Ų)
0.35
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 C24H34N4O
MW 394.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.18 5.18 6620.0 1
Dynamin-1
CHEMBL4958
 IC50 4.84 4.84 14300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6620.0 nM 5.18 Inhibition of sheep brain dynamin 1 GTPase activity by malachite green GTPase as... 19459681
Dynamin-1 IC50 = 14300.0 nM 4.84 Inhibition of dynamin 1-mediated endocytosis internalization of Tf-A594 in human... 19459681

Literature References

PubMed DOI Target Context # Activities
19459681 10.1021/jm900036m Unchecked 1
19459681 10.1021/jm900036m Dynamin-2 1
19459681 10.1021/jm900036m U2OS 1
19459681 10.1021/jm900036m Dynamin-1 1

Data from ChEMBL 36 via Core Engine